2-[[(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoyl]amino]-3-phenylpropanoic acid

C15H22N2O4 — CID 67445948

IUPAC2-[[(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESC[C@@H]([C@H](C)O)[C@H](N)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-9(10(2)18)13(16)14(19)17-12(15(20)21)8-11-6-4-3-5-7-11/h3-7,9-10,12-13,18H,8,16H2,1-2H3,(H,17,19)(H,20,21)/t9-,10-,12?,13-/m0/s1
InChIKeySMYYHQVBTWGQDH-ZQGKCEJWSA-N
MW294.35 g/mol
LogP0.14
Rot. Bonds7

About 2-[[(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoyl]amino]-3-phenylpropanoic acid

2-[[(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 67445948) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[[(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoyl]amino]-3-phenylpropanoic acid
PubChem CID67445948
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[[(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoyl]amino]-3-phenylpropanoic acid
SMILESC[C@@H]([C@H](C)O)[C@H](N)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-9(10(2)18)13(16)14(19)17-12(15(20)21)8-11-6-4-3-5-7-11/h3-7,9-10,12-13,18H,8,16H2,1-2H3,(H,17,19)(H,20,21)/t9-,10-,12?,13-/m0/s1
InChIKeySMYYHQVBTWGQDH-ZQGKCEJWSA-N
XLogP0.14
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 19940370
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18224426
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 19940470
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18746506
(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 145456285
(2R)-2-[(3-amino-2-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 104902011
3-[(2-amino-3-methylbutanoyl)amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18232283
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232416
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 19941865

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 67445948) is 2-[[(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoyl]amino]-3-phenylpropanoic acid is C[C@@H]([C@H](C)O)[C@H](N)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is SMYYHQVBTWGQDH-ZQGKCEJWSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-9(10(2)18)13(16)14(19)17-12(15(20)21)8-11-6-4-3-5-7-11/h3-7,9-10,12-13,18H,8,16H2,1-2H3,(H,17,19)(H,20,21)/t9-,10-,12?,13-/m0/s1.
What are the key properties of 2-[[(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoyl]amino]-3-phenylpropanoic acid?
2-[[(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 294.35 g/mol, XLogP of 0.14, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 67445948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).