(2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylbutanoic acid

C13H17ClN2O3 — CID 663682

IUPAC(2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)NCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-8(2)11(12(17)18)16-13(19)15-7-9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyHRDSGQWTXGCKGJ-NSHDSACASA-N
MW284.74 g/mol
LogP2.25
Rot. Bonds5

About (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylbutanoic acid

(2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 663682) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
PubChem CID663682
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name(2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)NCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-8(2)11(12(17)18)16-13(19)15-7-9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyHRDSGQWTXGCKGJ-NSHDSACASA-N
XLogP2.25
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylbutanoic acid (CID 663682) is (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)NCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is HRDSGQWTXGCKGJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-8(2)11(12(17)18)16-13(19)15-7-9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylbutanoic acid?
(2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 663682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).