(2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid

C14H19ClN2O3 — CID 107566512

IUPAC(2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NC(C)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-3-5-12(13(18)19)17-14(20)16-9(2)10-6-4-7-11(15)8-10/h4,6-9,12H,3,5H2,1-2H3,(H,18,19)(H2,16,17,20)/t9?,12-/m0/s1
InChIKeyQFAJURPGWGMPLB-ACGXKRRESA-N
MW298.77 g/mol
LogP2.95
Rot. Bonds6

About (2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid

(2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid (PubChem CID 107566512) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is (2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid
PubChem CID107566512
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name(2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NC(C)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-3-5-12(13(18)19)17-14(20)16-9(2)10-6-4-7-11(15)8-10/h4,6-9,12H,3,5H2,1-2H3,(H,18,19)(H2,16,17,20)/t9?,12-/m0/s1
InChIKeyQFAJURPGWGMPLB-ACGXKRRESA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(3-chlorophenyl)ethyl]-3-pentan-2-ylurea
CID 42952666
(2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]pentanoic acid
CID 107566523
(2R)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 107826878
(2S)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63718308
2-[[1-(3-chlorophenyl)ethylcarbamoylamino]methyl]pentanoic acid
CID 65221198
(2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid
CID 107566911
2-[(3-chlorophenyl)carbamoylamino]pentanoic acid
CID 43631122
1-[1-(3-chlorophenyl)ethyl]-3-methylurea
CID 47127326
4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
CID 61244988
(2S)-2-amino-N-[(1R)-1-(3-chlorophenyl)ethyl]pentanamide
CID 93467019
2-(1-pyridin-4-ylethylcarbamoylamino)pentanoic acid
CID 61197706
2-[1-(3-chlorophenyl)ethylcarbamoylamino]-2-ethylbutanoic acid
CID 79815010

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid (CID 107566512) is (2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid is CCC[C@H](NC(=O)NC(C)c1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid?
The InChIKey is QFAJURPGWGMPLB-ACGXKRRESA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-3-5-12(13(18)19)17-14(20)16-9(2)10-6-4-7-11(15)8-10/h4,6-9,12H,3,5H2,1-2H3,(H,18,19)(H2,16,17,20)/t9?,12-/m0/s1.
What are the key properties of (2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid?
(2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid has a molecular weight of 298.77 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 107566512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).