(2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid

C16H24N2O7 — CID 70073749

IUPAC(2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid
SMILESN[C@@H](CO)C(=O)O.O=C(O)CCN[C@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4.C3H7NO3/c15-12(16)8-9-14-11(13(17)18)7-6-10-4-2-1-3-5-10;4-2(1-5)3(6)7/h1-5,11,14H,6-9H2,(H,15,16)(H,17,18);2,5H,1,4H2,(H,6,7)/t11-;2-/m10/s1
InChIKeyASWDCTQUELPXSU-JZSAPEFASA-N
MW356.38 g/mol
LogP-0.47
Rot. Bonds10

About (2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid

(2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid (PubChem CID 70073749) has the molecular formula C16H24N2O7 and a molecular weight of 356.38 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid
PubChem CID70073749
Molecular FormulaC16H24N2O7
Molecular Weight356.38 g/mol
Exact Mass356.16
IUPAC Name(2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid
SMILESN[C@@H](CO)C(=O)O.O=C(O)CCN[C@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4.C3H7NO3/c15-12(16)8-9-14-11(13(17)18)7-6-10-4-2-1-3-5-10;4-2(1-5)3(6)7/h1-5,11,14H,6-9H2,(H,15,16)(H,17,18);2,5H,1,4H2,(H,6,7)/t11-;2-/m10/s1
InChIKeyASWDCTQUELPXSU-JZSAPEFASA-N
XLogP-0.47
TPSA170.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.38
LogP ≤ 5-0.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-phenyl-2-(2-phenylethylamino)butanoic acid
CID 141046981
(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid;2-(cyclohexylamino)acetic acid
CID 70089458
(2R)-3-hydroxy-2-(2-phenylethylamino)propanoic acid
CID 70101907
(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-3-hydroxypropanoic acid
CID 104984630
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-(2-carboxyethylamino)-4-(4-propylphenyl)butanoic acid
CID 70090788
(2S)-2-[(3-oxo-3-phenylmethoxypropyl)amino]pentanedioic acid
CID 67577410
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
2-[(3-carboxy-3-methylsulfanylpropyl)amino]-4-phenylbutanoic acid
CID 70079893
2-amino-4-methylpentanoic acid;(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoic acid
CID 21311205
bis(2-amino-3-phenylpropanoic acid);4-hydroxy-2-(propylamino)butanoic acid
CID 174963682
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]-4-hydroxybutanoic acid
CID 107825099
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid
CID 10850225

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid (CID 70073749) is (2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid is N[C@@H](CO)C(=O)O.O=C(O)CCN[C@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid?
The InChIKey is ASWDCTQUELPXSU-JZSAPEFASA-N. The full InChI is InChI=1S/C13H17NO4.C3H7NO3/c15-12(16)8-9-14-11(13(17)18)7-6-10-4-2-1-3-5-10;4-2(1-5)3(6)7/h1-5,11,14H,6-9H2,(H,15,16)(H,17,18);2,5H,1,4H2,(H,6,7)/t11-;2-/m10/s1.
What are the key properties of (2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid?
(2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid has a molecular weight of 356.38 g/mol, XLogP of -0.47, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxypropanoic acid;(2R)-2-(2-carboxyethylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 70073749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).