(2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid

C15H21ClN2O3 — CID 107566911

IUPAC(2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)N(C)C(C)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C15H21ClN2O3/c1-4-6-13(14(19)20)17-15(21)18(3)10(2)11-7-5-8-12(16)9-11/h5,7-10,13H,4,6H2,1-3H3,(H,17,21)(H,19,20)/t10?,13-/m0/s1
InChIKeyHMXODGLJUWCUKE-HQVZTVAUSA-N
MW312.80 g/mol
LogP3.30
Rot. Bonds6

About (2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid

(2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid (PubChem CID 107566911) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is (2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid
PubChem CID107566911
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name(2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)N(C)C(C)c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C15H21ClN2O3/c1-4-6-13(14(19)20)17-15(21)18(3)10(2)11-7-5-8-12(16)9-11/h5,7-10,13H,4,6H2,1-3H3,(H,17,21)(H,19,20)/t10?,13-/m0/s1
InChIKeyHMXODGLJUWCUKE-HQVZTVAUSA-N
XLogP3.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[1-(3-chlorophenyl)ethylcarbamoylamino]pentanoic acid
CID 107566512
(2S)-2-[[1-(4-chlorophenyl)ethyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107827647
2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]butanoic acid
CID 62984958
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanoic acid
CID 107567559
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]pentanoic acid
CID 104553016
N-[1-(3-chlorophenyl)ethyl]-3-(ethylamino)-N,2-dimethylpropanamide
CID 62852041
2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N-methylpentanamide
CID 62983984
2-[(3-chlorophenyl)carbamoylamino]pentanoic acid
CID 43631122
1-[1-(3-chlorophenyl)ethyl]-3-cyclopropyl-1-methylurea
CID 47306886
2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
CID 62979883
(2R)-2-(3-chloroanilino)pentanoic acid
CID 40801075
(2S)-2-[3-(3-chlorophenoxy)propanoylamino]pentanoic acid
CID 107564597

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid (CID 107566911) is (2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid is CCC[C@H](NC(=O)N(C)C(C)c1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid?
The InChIKey is HMXODGLJUWCUKE-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-4-6-13(14(19)20)17-15(21)18(3)10(2)11-7-5-8-12(16)9-11/h5,7-10,13H,4,6H2,1-3H3,(H,17,21)(H,19,20)/t10?,13-/m0/s1.
What are the key properties of (2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid?
(2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid has a molecular weight of 312.80 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid is sourced from PubChem (CID 107566911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).