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

C14H19ClN2O3 — CID 663756

IUPAC(2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)NCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-9(2)12(13(18)19)17-14(20)16-8-7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyCZHANOUMLNBAFE-LBPRGKRZSA-N
MW298.77 g/mol
LogP2.29
Rot. Bonds6

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

(2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 663756) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid
PubChem CID663756
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name(2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)NCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-9(2)12(13(18)19)17-14(20)16-8-7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyCZHANOUMLNBAFE-LBPRGKRZSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid (CID 663756) is (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)NCCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is CZHANOUMLNBAFE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-9(2)12(13(18)19)17-14(20)16-8-7-10-3-5-11(15)6-4-10/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-(4-chlorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid?
(2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 298.77 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-chlorophenyl)ethylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 663756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).