(2S)-2-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-3-phenylpropanoic acid

C13H16N2O4S — CID 119366835

IUPAC(2S)-2-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-3-phenylpropanoic acid
SMILESNC(=O)CSCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H16N2O4S/c14-11(16)7-20-8-12(17)15-10(13(18)19)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyJGXRCIZNHSZUAP-JTQLQIEISA-N
MW296.35 g/mol
LogP0.02
Rot. Bonds8

About (2S)-2-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-3-phenylpropanoic acid (PubChem CID 119366835) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is (2S)-2-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-3-phenylpropanoic acid
PubChem CID119366835
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name(2S)-2-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-3-phenylpropanoic acid
SMILESNC(=O)CSCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H16N2O4S/c14-11(16)7-20-8-12(17)15-10(13(18)19)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyJGXRCIZNHSZUAP-JTQLQIEISA-N
XLogP0.02
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid
CID 107821037
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 67821548
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
4-amino-2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18221103
methyl 2-[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl]sulfanylacetate
CID 18275432
2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 171324517
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18486389
(2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 71819130
(2R)-2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]-3-phenylpropanoic acid
CID 119367033
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-3-phenylpropanoic acid (CID 119366835) is (2S)-2-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-3-phenylpropanoic acid is NC(=O)CSCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-3-phenylpropanoic acid?
The InChIKey is JGXRCIZNHSZUAP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O4S/c14-11(16)7-20-8-12(17)15-10(13(18)19)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-3-phenylpropanoic acid has a molecular weight of 296.35 g/mol, XLogP of 0.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119366835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).