(3S)-1-[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid

C16H21N3O4 — CID 125134805

IUPAC(3S)-1-[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@H](CC(=O)N1CC[C@H](C(=O)O)C1)NC(N)=O
InChIInChI=1S/C16H21N3O4/c1-10-4-2-3-5-12(10)13(18-16(17)23)8-14(20)19-7-6-11(9-19)15(21)22/h2-5,11,13H,6-9H2,1H3,(H,21,22)(H3,17,18,23)/t11-,13-/m0/s1
InChIKeyOWTBIKGWNWLHQJ-AAEUAGOBSA-N
MW319.36 g/mol
LogP1.03
Rot. Bonds5

About (3S)-1-[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid

(3S)-1-[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 125134805) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (3S)-1-[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID125134805
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(3S)-1-[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@H](CC(=O)N1CC[C@H](C(=O)O)C1)NC(N)=O
InChIInChI=1S/C16H21N3O4/c1-10-4-2-3-5-12(10)13(18-16(17)23)8-14(20)19-7-6-11(9-19)15(21)22/h2-5,11,13H,6-9H2,1H3,(H,21,22)(H3,17,18,23)/t11-,13-/m0/s1
InChIKeyOWTBIKGWNWLHQJ-AAEUAGOBSA-N
XLogP1.03
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S)-1-[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic 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

(3S)-1-[(3R)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 125134807
[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea;hydrochloride
CID 119538615
[3-[3-(methylamino)piperidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea
CID 119487798
[3-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea
CID 119621791
(3R)-1-[(3S)-3-acetamido-3-phenylpropanoyl]pyrrolidine-3-carboxylic acid
CID 124682101
1-[[2-methyl-1-(2-methylphenyl)propyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122001887
1-[[3-methyl-1-(2-methylphenyl)butyl]carbamoyl]piperidine-4-carboxylic acid
CID 122001930
1-[[3,3,3-trifluoro-1-(2-methylphenyl)propyl]carbamoyl]piperidine-4-carboxylic acid
CID 122012013
(3R)-1-[(3R)-3-acetamido-3-(2,6-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124682319
[3-(4-acetylpiperazin-1-yl)-1-(2-chlorophenyl)-3-oxopropyl]urea
CID 42997460
3-(carbamoylamino)-N-[2-(cycloheptylamino)ethyl]-3-(2-methylphenyl)propanamide
CID 119619279
[3-(4-benzylpiperidin-1-yl)-1-(2-fluorophenyl)-3-oxopropyl]urea
CID 42953247

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid (CID 125134805) is (3S)-1-[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid is Cc1ccccc1[C@H](CC(=O)N1CC[C@H](C(=O)O)C1)NC(N)=O.
What is the InChIKey of (3S)-1-[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OWTBIKGWNWLHQJ-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-10-4-2-3-5-12(10)13(18-16(17)23)8-14(20)19-7-6-11(9-19)15(21)22/h2-5,11,13H,6-9H2,1H3,(H,21,22)(H3,17,18,23)/t11-,13-/m0/s1.
What are the key properties of (3S)-1-[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3S)-3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125134805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).