(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid

C12H16N2O4 — CID 80750444

IUPAC(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C12H16N2O4/c13-9(6-8-4-2-1-3-5-8)11(16)14-10(7-15)12(17)18/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10+/m0/s1
InChIKeyROHDXJUFQVRDAV-VHSXEESVSA-N
MW252.27 g/mol
LogP-0.88
Rot. Bonds6

About (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid

(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 80750444) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
PubChem CID80750444
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C12H16N2O4/c13-9(6-8-4-2-1-3-5-8)11(16)14-10(7-15)12(17)18/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10+/m0/s1
InChIKeyROHDXJUFQVRDAV-VHSXEESVSA-N
XLogP-0.88
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 145457308
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 145457198
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate
CID 11425598
(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 10181616
(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-hydroxypropanoic acid
CID 104984630
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 19951480
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 19955267
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18252802
(2S)-2-[(2-amino-3-phenylpropanoyl)amino]pentanoic acid
CID 103869775
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 145457163
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18742357

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid (CID 80750444) is (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid is N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is ROHDXJUFQVRDAV-VHSXEESVSA-N. The full InChI is InChI=1S/C12H16N2O4/c13-9(6-8-4-2-1-3-5-8)11(16)14-10(7-15)12(17)18/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?
(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 252.27 g/mol, XLogP of -0.88, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 80750444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).