2-[[(3S)-3-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]acetic acid

C18H27N3O3 — CID 129325168

IUPAC2-[[(3S)-3-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]acetic acid
SMILESCc1ccccc1CCNC(=O)CN1CC[C@](C)(NCC(=O)O)C1
InChIInChI=1S/C18H27N3O3/c1-14-5-3-4-6-15(14)7-9-19-16(22)12-21-10-8-18(2,13-21)20-11-17(23)24/h3-6,20H,7-13H2,1-2H3,(H,19,22)(H,23,24)/t18-/m0/s1
InChIKeyWUFMAMHXIIPDIV-SFHVURJKSA-N
MW333.43 g/mol
LogP0.79
Rot. Bonds8

About 2-[[(3S)-3-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]acetic acid

2-[[(3S)-3-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]acetic acid (PubChem CID 129325168) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[[(3S)-3-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-3-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]acetic acid
PubChem CID129325168
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name2-[[(3S)-3-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]acetic acid
SMILESCc1ccccc1CCNC(=O)CN1CC[C@](C)(NCC(=O)O)C1
InChIInChI=1S/C18H27N3O3/c1-14-5-3-4-6-15(14)7-9-19-16(22)12-21-10-8-18(2,13-21)20-11-17(23)24/h3-6,20H,7-13H2,1-2H3,(H,19,22)(H,23,24)/t18-/m0/s1
InChIKeyWUFMAMHXIIPDIV-SFHVURJKSA-N
XLogP0.79
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[(3S)-3-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]acetic acid with MolForge

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Related Compounds

2-[[(3R)-3-methyl-1-[2-oxo-2-(2-phenoxyethylamino)ethyl]pyrrolidin-3-yl]amino]acetic acid
CID 129323811
2-[[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-3-methylpyrrolidin-3-yl]amino]acetic acid
CID 128970407
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 47010786
N-[2-(2-methylphenyl)ethyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 95333668
1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904533
2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 9257577
2-[[(3S)-3-methyl-1-(3-phenoxypropyl)pyrrolidin-3-yl]amino]acetic acid
CID 129324019
N-[2-(2-methylphenyl)ethyl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide
CID 8834788
N-[2-(2-methylphenyl)ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 51177305
2-(ethylamino)-N-[2-(2-methylphenyl)ethyl]acetamide
CID 78912717
2-(3,3-dimethylpyrrolidin-1-yl)-N-[2-(2-methylphenyl)ethyl]propanamide
CID 136529286
2-[[(3S)-3-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]amino]acetic acid
CID 129324249

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]acetic acid?
The IUPAC name of 2-[[(3S)-3-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]acetic acid (CID 129325168) is 2-[[(3S)-3-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-3-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[(3S)-3-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]acetic acid is Cc1ccccc1CCNC(=O)CN1CC[C@](C)(NCC(=O)O)C1.
What is the InChIKey of 2-[[(3S)-3-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]acetic acid?
The InChIKey is WUFMAMHXIIPDIV-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-14-5-3-4-6-15(14)7-9-19-16(22)12-21-10-8-18(2,13-21)20-11-17(23)24/h3-6,20H,7-13H2,1-2H3,(H,19,22)(H,23,24)/t18-/m0/s1.
What are the key properties of 2-[[(3S)-3-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]acetic acid?
2-[[(3S)-3-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]acetic acid has a molecular weight of 333.43 g/mol, XLogP of 0.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-methyl-1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]acetic acid is sourced from PubChem (CID 129325168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).