(2S)-2-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-4-methylpentanoic acid

C15H23NO4 — CID 142163724

IUPAC(2S)-2-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1ccccc1)C(O)O)C(=O)O
InChIInChI=1S/C15H23NO4/c1-10(2)8-12(14(17)18)16-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13,15-16,19-20H,8-9H2,1-2H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyOTPDJFUMSUOUJY-STQMWFEESA-N
MW281.35 g/mol
LogP1.00
Rot. Bonds8

About (2S)-2-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-4-methylpentanoic acid (PubChem CID 142163724) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-4-methylpentanoic acid
PubChem CID142163724
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(2S)-2-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](N[C@@H](Cc1ccccc1)C(O)O)C(=O)O
InChIInChI=1S/C15H23NO4/c1-10(2)8-12(14(17)18)16-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13,15-16,19-20H,8-9H2,1-2H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyOTPDJFUMSUOUJY-STQMWFEESA-N
XLogP1.00
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-1,1-dihydroxy-3-[4-[(2-methoxybenzoyl)amino]phenyl]propan-2-yl]amino]-4-methylpentanoic acid
CID 142141665
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
(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
CID 87903352
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232416
(2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid
CID 57064467
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
(2S)-2-[[(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;molecular hydrogen
CID 159435326
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 145459014
2-hydroxy-4-methylpentanoic acid;2-hydroxy-3-phenylpropanoic acid
CID 69118596
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 11200656

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-4-methylpentanoic acid (CID 142163724) is (2S)-2-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-4-methylpentanoic acid is CC(C)C[C@H](N[C@@H](Cc1ccccc1)C(O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-4-methylpentanoic acid?
The InChIKey is OTPDJFUMSUOUJY-STQMWFEESA-N. The full InChI is InChI=1S/C15H23NO4/c1-10(2)8-12(14(17)18)16-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13,15-16,19-20H,8-9H2,1-2H3,(H,17,18)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-4-methylpentanoic acid has a molecular weight of 281.35 g/mol, XLogP of 1.00, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1,1-dihydroxy-3-phenylpropan-2-yl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 142163724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).