methyl 2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

C13H19N3O4 — CID 166744807

IUPACmethyl 2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESC#CC[C@H](N)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)OC
InChIInChI=1S/C13H19N3O4/c1-3-4-9(14)12(18)16-10(13(19)20-2)7-8-5-6-15-11(8)17/h1,8-10H,4-7,14H2,2H3,(H,15,17)(H,16,18)/t8-,9-,10?/m0/s1
InChIKeyNJQYMDLNGKPPEN-XMCUXHSSSA-N
MW281.31 g/mol
LogP-1.48
Rot. Bonds6

About methyl 2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

methyl 2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 166744807) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
PubChem CID166744807
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Namemethyl 2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESC#CC[C@H](N)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)OC
InChIInChI=1S/C13H19N3O4/c1-3-4-9(14)12(18)16-10(13(19)20-2)7-8-5-6-15-11(8)17/h1,8-10H,4-7,14H2,2H3,(H,15,17)(H,16,18)/t8-,9-,10?/m0/s1
InChIKeyNJQYMDLNGKPPEN-XMCUXHSSSA-N
XLogP-1.48
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate with MolForge

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Related Compounds

methyl 2-[(2-amino-3-cyclobutylpropanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175458281
methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;hydrochloride
CID 162478934
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 90368691
methyl (2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158532363
methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175531737
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175458211
(2S)-2-[(2-amino-2-cyclopentylacetyl)amino]-N-methoxy-N-methyl-3-(2-oxopyrrolidin-3-yl)propanamide
CID 166722285
(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-cyclopropylpropanamide
CID 166840656
methyl (2S)-3-(2-oxopyrrolidin-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 90368623
methanesulfonic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 163323578
2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 175871162

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The IUPAC name of methyl 2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (CID 166744807) is methyl 2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is C#CC[C@H](N)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The InChIKey is NJQYMDLNGKPPEN-XMCUXHSSSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-3-4-9(14)12(18)16-10(13(19)20-2)7-8-5-6-15-11(8)17/h1,8-10H,4-7,14H2,2H3,(H,15,17)(H,16,18)/t8-,9-,10?/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
methyl 2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 281.31 g/mol, XLogP of -1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 166744807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).