(2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

C19H28ClN3O4 — CID 40551472

IUPAC(2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C19H28ClN3O4/c1-11(2)9-15(17(24)22-16(18(25)26)10-12(3)4)23-19(27)21-14-7-5-13(20)6-8-14/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,22,24)(H,25,26)(H2,21,23,27)/t15-,16+/m0/s1
InChIKeyHLARRDNPRSKNKT-JKSUJKDBSA-N
MW397.90 g/mol
LogP3.49
Rot. Bonds9

About (2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

(2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 40551472) has the molecular formula C19H28ClN3O4 and a molecular weight of 397.90 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID40551472
Molecular FormulaC19H28ClN3O4
Molecular Weight397.90 g/mol
Exact Mass397.18
IUPAC Name(2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C19H28ClN3O4/c1-11(2)9-15(17(24)22-16(18(25)26)10-12(3)4)23-19(27)21-14-7-5-13(20)6-8-14/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,22,24)(H,25,26)(H2,21,23,27)/t15-,16+/m0/s1
InChIKeyHLARRDNPRSKNKT-JKSUJKDBSA-N
XLogP3.49
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic 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

(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
(2S)-2-[(4-iodophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61184112
2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61468440
(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoic acid
CID 71569670
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 944908
(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 175961360
4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid
CID 5207855
1-(4-chlorophenyl)-3-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea
CID 110285689
4-methyl-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 62812910
2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid
CID 4909714
(2R)-4-methyl-2-[[(2R)-4-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]pentanoic acid
CID 27209117
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 28509571

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (CID 40551472) is (2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)N[C@H](CC(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is HLARRDNPRSKNKT-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H28ClN3O4/c1-11(2)9-15(17(24)22-16(18(25)26)10-12(3)4)23-19(27)21-14-7-5-13(20)6-8-14/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,22,24)(H,25,26)(H2,21,23,27)/t15-,16+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
(2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 397.90 g/mol, XLogP of 3.49, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 40551472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).