methyl (2S)-2-(2,3-dihydro-1H-isoindole-1-carbonylamino)-3-(2-oxopyrrolidin-3-yl)propanoate

C17H21N3O4 — CID 175458039

IUPACmethyl (2S)-2-(2,3-dihydro-1H-isoindole-1-carbonylamino)-3-(2-oxopyrrolidin-3-yl)propanoate
SMILESCOC(=O)[C@H](CC1CCNC1=O)NC(=O)C1NCc2ccccc21
InChIInChI=1S/C17H21N3O4/c1-24-17(23)13(8-10-6-7-18-15(10)21)20-16(22)14-12-5-3-2-4-11(12)9-19-14/h2-5,10,13-14,19H,6-9H2,1H3,(H,18,21)(H,20,22)/t10?,13-,14?/m0/s1
InChIKeyLSJBURKITCPMQF-AWAWDMARSA-N
MW331.37 g/mol
LogP0.01
Rot. Bonds5

About methyl (2S)-2-(2,3-dihydro-1H-isoindole-1-carbonylamino)-3-(2-oxopyrrolidin-3-yl)propanoate

methyl (2S)-2-(2,3-dihydro-1H-isoindole-1-carbonylamino)-3-(2-oxopyrrolidin-3-yl)propanoate (PubChem CID 175458039) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl (2S)-2-(2,3-dihydro-1H-isoindole-1-carbonylamino)-3-(2-oxopyrrolidin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,3-dihydro-1H-isoindole-1-carbonylamino)-3-(2-oxopyrrolidin-3-yl)propanoate
PubChem CID175458039
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Namemethyl (2S)-2-(2,3-dihydro-1H-isoindole-1-carbonylamino)-3-(2-oxopyrrolidin-3-yl)propanoate
SMILESCOC(=O)[C@H](CC1CCNC1=O)NC(=O)C1NCc2ccccc21
InChIInChI=1S/C17H21N3O4/c1-24-17(23)13(8-10-6-7-18-15(10)21)20-16(22)14-12-5-3-2-4-11(12)9-19-14/h2-5,10,13-14,19H,6-9H2,1H3,(H,18,21)(H,20,22)/t10?,13-,14?/m0/s1
InChIKeyLSJBURKITCPMQF-AWAWDMARSA-N
XLogP0.01
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-(2,3-dihydro-1H-isoindole-1-carbonylamino)-3-(2-oxopyrrolidin-3-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,3R)-3-phenylpyrrolidine-2-carbonyl]amino]propanoate
CID 162479022
methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175531737
methyl (2S)-2-[[(1R)-2-(4-methoxy-1H-indole-2-carbonyl)-1,3-dihydroisoindole-1-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 166840652
methyl (2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158532363
methyl (2S)-3-(2-oxopyrrolidin-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 90368623
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(3-phenylpropanoylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 164532081
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
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
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate
CID 102121682
methyl 2-[(2-amino-3-cyclobutylpropanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175458281
methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate
CID 167455829

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,3-dihydro-1H-isoindole-1-carbonylamino)-3-(2-oxopyrrolidin-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-(2,3-dihydro-1H-isoindole-1-carbonylamino)-3-(2-oxopyrrolidin-3-yl)propanoate (CID 175458039) is methyl (2S)-2-(2,3-dihydro-1H-isoindole-1-carbonylamino)-3-(2-oxopyrrolidin-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(2,3-dihydro-1H-isoindole-1-carbonylamino)-3-(2-oxopyrrolidin-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(2,3-dihydro-1H-isoindole-1-carbonylamino)-3-(2-oxopyrrolidin-3-yl)propanoate is COC(=O)[C@H](CC1CCNC1=O)NC(=O)C1NCc2ccccc21.
What is the InChIKey of methyl (2S)-2-(2,3-dihydro-1H-isoindole-1-carbonylamino)-3-(2-oxopyrrolidin-3-yl)propanoate?
The InChIKey is LSJBURKITCPMQF-AWAWDMARSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-24-17(23)13(8-10-6-7-18-15(10)21)20-16(22)14-12-5-3-2-4-11(12)9-19-14/h2-5,10,13-14,19H,6-9H2,1H3,(H,18,21)(H,20,22)/t10?,13-,14?/m0/s1.
What are the key properties of methyl (2S)-2-(2,3-dihydro-1H-isoindole-1-carbonylamino)-3-(2-oxopyrrolidin-3-yl)propanoate?
methyl (2S)-2-(2,3-dihydro-1H-isoindole-1-carbonylamino)-3-(2-oxopyrrolidin-3-yl)propanoate has a molecular weight of 331.37 g/mol, XLogP of 0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,3-dihydro-1H-isoindole-1-carbonylamino)-3-(2-oxopyrrolidin-3-yl)propanoate is sourced from PubChem (CID 175458039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).