(2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid

C12H13ClN2O3 — CID 71348421

IUPAC(2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid
SMILESCC(=NCl)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H13ClN2O3/c1-8(15-13)11(16)14-10(12(17)18)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyDFJFCONRDRGMMU-JTQLQIEISA-N
MW268.70 g/mol
LogP1.41
Rot. Bonds5

About (2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid

(2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid (PubChem CID 71348421) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is (2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid
PubChem CID71348421
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name(2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid
SMILESCC(=NCl)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H13ClN2O3/c1-8(15-13)11(16)14-10(12(17)18)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyDFJFCONRDRGMMU-JTQLQIEISA-N
XLogP1.41
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid
CID 53322243
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid
CID 10824922
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2R)-2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid
CID 7031698
2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid
CID 2837460

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid (CID 71348421) is (2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid is CC(=NCl)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid?
The InChIKey is DFJFCONRDRGMMU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-8(15-13)11(16)14-10(12(17)18)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid?
(2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid has a molecular weight of 268.70 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 71348421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).