(2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid

C16H26N2O3 — CID 57064467

IUPAC(2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCC(O)C(N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H26N2O3/c1-11(2)8-14(16(20)21)18-10-15(19)13(17)9-12-6-4-3-5-7-12/h3-7,11,13-15,18-19H,8-10,17H2,1-2H3,(H,20,21)/t13?,14-,15?/m0/s1
InChIKeyNKAOIAGCQMMQLM-SLTAFYQDSA-N
MW294.39 g/mol
LogP1.01
Rot. Bonds9

About (2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid

(2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid (PubChem CID 57064467) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is (2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid
PubChem CID57064467
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name(2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NCC(O)C(N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H26N2O3/c1-11(2)8-14(16(20)21)18-10-15(19)13(17)9-12-6-4-3-5-7-12/h3-7,11,13-15,18-19H,8-10,17H2,1-2H3,(H,20,21)/t13?,14-,15?/m0/s1
InChIKeyNKAOIAGCQMMQLM-SLTAFYQDSA-N
XLogP1.01
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2R,3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanoic acid
CID 14186611
(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-4-methyl-N-propylpentanamide
CID 175222967
4-methyl-2-[(2-methyl-3-phenylpropyl)amino]pentanoic acid
CID 122044135
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 121452393
(2S)-2-[[(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;molecular hydrogen
CID 159435326
(2S)-2-[[(3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanamide
CID 14186622
(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid
CID 18661239
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
2-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 151933691
(2R,4S)-5-amino-4-hydroxy-N-(2-hydroxyethyl)-2-(2-methylpropyl)-6-phenylhexanamide
CID 68900812
(2S)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-N-cyclohexylpropanamide
CID 69359753
(2R)-2-[[2-hydroxy-3-(4-hydroxyphenyl)propyl]amino]-4-methylpentanoic acid
CID 57107214

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid (CID 57064467) is (2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid is CC(C)C[C@H](NCC(O)C(N)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid?
The InChIKey is NKAOIAGCQMMQLM-SLTAFYQDSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-11(2)8-14(16(20)21)18-10-15(19)13(17)9-12-6-4-3-5-7-12/h3-7,11,13-15,18-19H,8-10,17H2,1-2H3,(H,20,21)/t13?,14-,15?/m0/s1.
What are the key properties of (2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid?
(2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid has a molecular weight of 294.39 g/mol, XLogP of 1.01, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 57064467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).