(2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid

C14H19N3O3 — CID 104899026

IUPAC(2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid
SMILESNCC1CCN(C(=O)N[C@H](C(=O)O)c2ccccc2)C1
InChIInChI=1S/C14H19N3O3/c15-8-10-6-7-17(9-10)14(20)16-12(13(18)19)11-4-2-1-3-5-11/h1-5,10,12H,6-9,15H2,(H,16,20)(H,18,19)/t10?,12-/m0/s1
InChIKeyBCJROKLWKKIRCX-KFJBMODSSA-N
MW277.32 g/mol
LogP0.80
Rot. Bonds4

About (2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid

(2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid (PubChem CID 104899026) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid
PubChem CID104899026
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid
SMILESNCC1CCN(C(=O)N[C@H](C(=O)O)c2ccccc2)C1
InChIInChI=1S/C14H19N3O3/c15-8-10-6-7-17(9-10)14(20)16-12(13(18)19)11-4-2-1-3-5-11/h1-5,10,12H,6-9,15H2,(H,16,20)(H,18,19)/t10?,12-/m0/s1
InChIKeyBCJROKLWKKIRCX-KFJBMODSSA-N
XLogP0.80
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid 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

2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid
CID 115965924
(2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 62062405
(2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-phenylacetic acid
CID 79181328
N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 119485084
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
CID 124611587
(2S)-2-[(3-methoxypiperidine-1-carbonyl)amino]-2-phenylacetic acid
CID 102962888
(2S)-2-[(2,6-dimethylthiomorpholine-4-carbonyl)amino]-2-phenylacetic acid
CID 104899061
3-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid
CID 115965790
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone;hydrochloride
CID 119483222
3-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylpropanoic acid
CID 64566086
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone
CID 119486223
(2R)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895160

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid (CID 104899026) is (2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid is NCC1CCN(C(=O)N[C@H](C(=O)O)c2ccccc2)C1.
What is the InChIKey of (2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid?
The InChIKey is BCJROKLWKKIRCX-KFJBMODSSA-N. The full InChI is InChI=1S/C14H19N3O3/c15-8-10-6-7-17(9-10)14(20)16-12(13(18)19)11-4-2-1-3-5-11/h1-5,10,12H,6-9,15H2,(H,16,20)(H,18,19)/t10?,12-/m0/s1.
What are the key properties of (2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid?
(2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 277.32 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 104899026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).