(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoic acid

C14H19ClN2O3 — CID 663491

IUPAC(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)NCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-9(2)7-12(13(18)19)17-14(20)16-8-10-5-3-4-6-11(10)15/h3-6,9,12H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyMEXUONWVFPDDGJ-LBPRGKRZSA-N
MW298.77 g/mol
LogP2.64
Rot. Bonds6

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

(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoic acid (PubChem CID 663491) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoic acid
PubChem CID663491
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)NCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-9(2)7-12(13(18)19)17-14(20)16-8-10-5-3-4-6-11(10)15/h3-6,9,12H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyMEXUONWVFPDDGJ-LBPRGKRZSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoic acid (CID 663491) is (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)NCc1ccccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoic acid?
The InChIKey is MEXUONWVFPDDGJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-9(2)7-12(13(18)19)17-14(20)16-8-10-5-3-4-6-11(10)15/h3-6,9,12H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylpentanoic acid?
(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-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]-4-methylpentanoic acid is sourced from PubChem (CID 663491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).