(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylpentanoic acid

C14H19ClN2O3 — CID 663641

IUPAC(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-3-9(2)12(13(18)19)17-14(20)16-8-10-6-4-5-7-11(10)15/h4-7,9,12H,3,8H2,1-2H3,(H,18,19)(H2,16,17,20)/t9?,12-/m0/s1
InChIKeyQBNIMJWJKYAAJG-ACGXKRRESA-N
MW298.77 g/mol
LogP2.64
Rot. Bonds6

About (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylpentanoic acid

(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylpentanoic acid (PubChem CID 663641) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylpentanoic acid
PubChem CID663641
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-3-9(2)12(13(18)19)17-14(20)16-8-10-6-4-5-7-11(10)15/h4-7,9,12H,3,8H2,1-2H3,(H,18,19)(H2,16,17,20)/t9?,12-/m0/s1
InChIKeyQBNIMJWJKYAAJG-ACGXKRRESA-N
XLogP2.64
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-((4-Chlorophenyl)formamido)-4-methylpentanoic acid
CID 4994387
NTSR-H4 inhibitor, 1
CID 663491
(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
CID 71584672
(S)-2-[3-(4-Fluoro-benzyl)-ureido]-3-methyl-butyric acid
CID 938687
(R)-2-[3-(4-Chloro-benzyl)-ureido]-4-methyl-pentanoic acid methyl ester
CID 2013034
(S)-2-[3-(4-Chloro-benzyl)-ureido]-3-methyl-pentanoic acid
CID 16682236
(S)-2-[3-(4-Fluoro-benzyl)-ureido]-3-methyl-pentanoic acid
CID 16682252
2-[(3-Chlorobenzoyl)amino]-4-methylpentanoic acid
CID 3561804
(S)-2-(3-((S)-1-Carboxy-5-(2-chlorobenzylamino)pentyl)ureido)pentanedioic Acid
CID 24953090
(S)-2-(3-((S)-1-Carboxy-5-(3-chlorobenzylamino)pentyl)ureido)pentanedioic Acid
CID 24953091
(S)-2-(3-((S)-1-Carboxy-5-(4-chlorobenzylamino)pentyl)ureido)pentanedioic Acid
CID 24953092
(2S)-6-amino-2-[[(2R)-1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 25160194

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylpentanoic acid (CID 663641) is (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)NCc1ccccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylpentanoic acid?
The InChIKey is QBNIMJWJKYAAJG-ACGXKRRESA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-3-9(2)12(13(18)19)17-14(20)16-8-10-6-4-5-7-11(10)15/h4-7,9,12H,3,8H2,1-2H3,(H,18,19)(H2,16,17,20)/t9?,12-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylpentanoic acid?
(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylpentanoic acid has a molecular weight of 298.77 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 663641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).