(2S)-3-methyl-2-(2-phenylethylcarbamoylamino)butanoic acid

C14H20N2O3 — CID 2015697

IUPAC(2S)-3-methyl-2-(2-phenylethylcarbamoylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)NCCc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-10(2)12(13(17)18)16-14(19)15-9-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyMYHLYIZVWLCNIH-LBPRGKRZSA-N
MW264.32 g/mol
LogP1.64
Rot. Bonds6

About (2S)-3-methyl-2-(2-phenylethylcarbamoylamino)butanoic acid

(2S)-3-methyl-2-(2-phenylethylcarbamoylamino)butanoic acid (PubChem CID 2015697) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S)-3-methyl-2-(2-phenylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(2-phenylethylcarbamoylamino)butanoic acid
PubChem CID2015697
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(2S)-3-methyl-2-(2-phenylethylcarbamoylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)NCCc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O3/c1-10(2)12(13(17)18)16-14(19)15-9-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyMYHLYIZVWLCNIH-LBPRGKRZSA-N
XLogP1.64
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(2-phenylethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(2-phenylethylcarbamoylamino)butanoic acid (CID 2015697) is (2S)-3-methyl-2-(2-phenylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(2-phenylethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(2-phenylethylcarbamoylamino)butanoic acid is CC(C)[C@H](NC(=O)NCCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(2-phenylethylcarbamoylamino)butanoic acid?
The InChIKey is MYHLYIZVWLCNIH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10(2)12(13(17)18)16-14(19)15-9-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(2-phenylethylcarbamoylamino)butanoic acid?
(2S)-3-methyl-2-(2-phenylethylcarbamoylamino)butanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(2-phenylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 2015697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).