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-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid

C18H30N2O9 — CID 139251190

IUPAC2-[[(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]acetic acid
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](CC(=O)NCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O9/c1-17(2,3)29-16(24)20-9(7-10(21)19-8-11(22)23)12-13(25-6)14-15(26-12)28-18(4,5)27-14/h9,12-15H,7-8H2,1-6H3,(H,19,21)(H,20,24)(H,22,23)/t9-,12+,13-,14+,15+/m0/s1
InChIKeyMWQOLYGWEWKGIZ-KGKICYMHSA-N
MW418.44 g/mol
LogP0.36
Rot. Bonds7

About 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-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid

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-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid (PubChem CID 139251190) has the molecular formula C18H30N2O9 and a molecular weight of 418.44 g/mol. Its IUPAC name is 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-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(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]acetic acid
PubChem CID139251190
Molecular FormulaC18H30N2O9
Molecular Weight418.44 g/mol
Exact Mass418.20
IUPAC Name2-[[(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]acetic acid
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](CC(=O)NCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O9/c1-17(2,3)29-16(24)20-9(7-10(21)19-8-11(22)23)12-13(25-6)14-15(26-12)28-18(4,5)27-14/h9,12-15H,7-8H2,1-6H3,(H,19,21)(H,20,24)(H,22,23)/t9-,12+,13-,14+,15+/m0/s1
InChIKeyMWQOLYGWEWKGIZ-KGKICYMHSA-N
XLogP0.36
TPSA141.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid?
The IUPAC name of 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-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid (CID 139251190) is 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-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid.
What is the SMILES notation for 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-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid?
The canonical SMILES for 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-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](CC(=O)NCC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 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-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid?
The InChIKey is MWQOLYGWEWKGIZ-KGKICYMHSA-N. The full InChI is InChI=1S/C18H30N2O9/c1-17(2,3)29-16(24)20-9(7-10(21)19-8-11(22)23)12-13(25-6)14-15(26-12)28-18(4,5)27-14/h9,12-15H,7-8H2,1-6H3,(H,19,21)(H,20,24)(H,22,23)/t9-,12+,13-,14+,15+/m0/s1.
What are the key properties of 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-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid?
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-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid has a molecular weight of 418.44 g/mol, XLogP of 0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetic acid is sourced from PubChem (CID 139251190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).