methyl 3-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]propanoate

C20H33N3O9 — CID 177489323

IUPACmethyl 3-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1NC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O9/c1-19(2,3)32-18(27)22-9-7-11(24)23-13-14(16(26)21-10-8-12(25)28-6)29-17-15(13)30-20(4,5)31-17/h13-15,17H,7-10H2,1-6H3,(H,21,26)(H,22,27)(H,23,24)/t13-,14+,15-,17-/m1/s1
InChIKeyWQJMPLUBFMXDLT-JYYAWHABSA-N
MW459.50 g/mol
LogP-0.06
Rot. Bonds8

About methyl 3-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]propanoate

methyl 3-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]propanoate (PubChem CID 177489323) has the molecular formula C20H33N3O9 and a molecular weight of 459.50 g/mol. Its IUPAC name is methyl 3-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]propanoate
PubChem CID177489323
Molecular FormulaC20H33N3O9
Molecular Weight459.50 g/mol
Exact Mass459.22
IUPAC Namemethyl 3-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1NC(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O9/c1-19(2,3)32-18(27)22-9-7-11(24)23-13-14(16(26)21-10-8-12(25)28-6)29-17-15(13)30-20(4,5)31-17/h13-15,17H,7-10H2,1-6H3,(H,21,26)(H,22,27)(H,23,24)/t13-,14+,15-,17-/m1/s1
InChIKeyWQJMPLUBFMXDLT-JYYAWHABSA-N
XLogP-0.06
TPSA150.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
methyl 3-[3-[3-[3-[[(3R)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoylamino]propanoylamino]propanoate
CID 102194553
methyl 3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoate
CID 132938689
3-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoic acid
CID 2129839
3-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl)amino]propanoic acid
CID 3148339
tert-butyl N-[3-[(2,2-dimethylcyclopropyl)amino]-3-oxopropyl]carbamate
CID 61217502
3-[[(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]propanoate
CID 11906179
3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoic acid
CID 177469749
methyl 2-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetate
CID 139251170
(3aR,5S,6R,6aR)-2,2-dimethyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
CID 102394748
tert-butyl N-[3-(cyclopropylamino)-3-oxopropyl]carbamate
CID 24688554
methyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 122404369

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]propanoate (CID 177489323) is methyl 3-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1NC(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]propanoate?
The InChIKey is WQJMPLUBFMXDLT-JYYAWHABSA-N. The full InChI is InChI=1S/C20H33N3O9/c1-19(2,3)32-18(27)22-9-7-11(24)23-13-14(16(26)21-10-8-12(25)28-6)29-17-15(13)30-20(4,5)31-17/h13-15,17H,7-10H2,1-6H3,(H,21,26)(H,22,27)(H,23,24)/t13-,14+,15-,17-/m1/s1.
What are the key properties of methyl 3-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]propanoate?
methyl 3-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]propanoate has a molecular weight of 459.50 g/mol, XLogP of -0.06, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 177489323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).