methyl (2R)-2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pent-4-enoyl]amino]propanoate

C21H36N4O7 — CID 101061939

IUPACmethyl (2R)-2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pent-4-enoyl]amino]propanoate
SMILESC=CC[C@@](C)(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)OC
InChIInChI=1S/C21H36N4O7/c1-10-11-21(8,18(29)23-14(4)17(28)31-9)25-16(27)13(3)22-15(26)12(2)24-19(30)32-20(5,6)7/h10,12-14H,1,11H2,2-9H3,(H,22,26)(H,23,29)(H,24,30)(H,25,27)/t12-,13-,14+,21+/m0/s1
InChIKeyIFCWMLQLRLUCFL-WCYJSBMESA-N
MW456.54 g/mol
LogP0.53
Rot. Bonds10

About methyl (2R)-2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pent-4-enoyl]amino]propanoate

methyl (2R)-2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pent-4-enoyl]amino]propanoate (PubChem CID 101061939) has the molecular formula C21H36N4O7 and a molecular weight of 456.54 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pent-4-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pent-4-enoyl]amino]propanoate
PubChem CID101061939
Molecular FormulaC21H36N4O7
Molecular Weight456.54 g/mol
Exact Mass456.26
IUPAC Namemethyl (2R)-2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pent-4-enoyl]amino]propanoate
SMILESC=CC[C@@](C)(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)OC
InChIInChI=1S/C21H36N4O7/c1-10-11-21(8,18(29)23-14(4)17(28)31-9)25-16(27)13(3)22-15(26)12(2)24-19(30)32-20(5,6)7/h10,12-14H,1,11H2,2-9H3,(H,22,26)(H,23,29)(H,24,30)(H,25,27)/t12-,13-,14+,21+/m0/s1
InChIKeyIFCWMLQLRLUCFL-WCYJSBMESA-N
XLogP0.53
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pent-4-enoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526
tert-butyl (2S)-2-aminopropanoate;tert-butyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 161062170
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 86308273
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 6992568
methyl (2S)-3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 131740265
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate
CID 86588879
tert-butyl N-[1-(tert-butylamino)-1-oxopropan-2-yl]carbamate
CID 47152929
tert-butyl N-[(2S,3R)-3-hydroxy-3-methylhex-5-en-2-yl]carbamate
CID 58522437
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446
ethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 54393368
4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 146381923

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pent-4-enoyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pent-4-enoyl]amino]propanoate (CID 101061939) is methyl (2R)-2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pent-4-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pent-4-enoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pent-4-enoyl]amino]propanoate is C=CC[C@@](C)(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pent-4-enoyl]amino]propanoate?
The InChIKey is IFCWMLQLRLUCFL-WCYJSBMESA-N. The full InChI is InChI=1S/C21H36N4O7/c1-10-11-21(8,18(29)23-14(4)17(28)31-9)25-16(27)13(3)22-15(26)12(2)24-19(30)32-20(5,6)7/h10,12-14H,1,11H2,2-9H3,(H,22,26)(H,23,29)(H,24,30)(H,25,27)/t12-,13-,14+,21+/m0/s1.
What are the key properties of methyl (2R)-2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pent-4-enoyl]amino]propanoate?
methyl (2R)-2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pent-4-enoyl]amino]propanoate has a molecular weight of 456.54 g/mol, XLogP of 0.53, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pent-4-enoyl]amino]propanoate is sourced from PubChem (CID 101061939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).