(2S)-2-(2-phenylethylcarbamoylamino)propanoic acid

C12H16N2O3 — CID 664702

IUPAC(2S)-2-(2-phenylethylcarbamoylamino)propanoic acid
SMILESC[C@H](NC(=O)NCCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-9(11(15)16)14-12(17)13-8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16)(H2,13,14,17)/t9-/m0/s1
InChIKeyUWDOKRADJLPKKA-VIFPVBQESA-N
MW236.27 g/mol
LogP1.00
Rot. Bonds5

About (2S)-2-(2-phenylethylcarbamoylamino)propanoic acid

(2S)-2-(2-phenylethylcarbamoylamino)propanoic acid (PubChem CID 664702) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2S)-2-(2-phenylethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-phenylethylcarbamoylamino)propanoic acid
PubChem CID664702
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(2S)-2-(2-phenylethylcarbamoylamino)propanoic acid
SMILESC[C@H](NC(=O)NCCc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-9(11(15)16)14-12(17)13-8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16)(H2,13,14,17)/t9-/m0/s1
InChIKeyUWDOKRADJLPKKA-VIFPVBQESA-N
XLogP1.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-phenylethylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-(2-phenylethylcarbamoylamino)propanoic acid (CID 664702) is (2S)-2-(2-phenylethylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(2-phenylethylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(2-phenylethylcarbamoylamino)propanoic acid is C[C@H](NC(=O)NCCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-phenylethylcarbamoylamino)propanoic acid?
The InChIKey is UWDOKRADJLPKKA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9(11(15)16)14-12(17)13-8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16)(H2,13,14,17)/t9-/m0/s1.
What are the key properties of (2S)-2-(2-phenylethylcarbamoylamino)propanoic acid?
(2S)-2-(2-phenylethylcarbamoylamino)propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-phenylethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 664702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).