(2S)-2-[[(2R,3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanoic acid

C16H26N2O2S — CID 14186611

IUPAC(2S)-2-[[(2R,3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC[C@@H](S)[C@@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H26N2O2S/c1-11(2)8-14(16(19)20)18-10-15(21)13(17)9-12-6-4-3-5-7-12/h3-7,11,13-15,18,21H,8-10,17H2,1-2H3,(H,19,20)/t13-,14-,15+/m0/s1
InChIKeyVVXNEXXFHWJKLS-SOUVJXGZSA-N
MW310.46 g/mol
LogP1.94
Rot. Bonds9

About (2S)-2-[[(2R,3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2R,3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanoic acid (PubChem CID 14186611) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is (2S)-2-[[(2R,3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanoic acid
PubChem CID14186611
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name(2S)-2-[[(2R,3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC[C@@H](S)[C@@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H26N2O2S/c1-11(2)8-14(16(19)20)18-10-15(21)13(17)9-12-6-4-3-5-7-12/h3-7,11,13-15,18,21H,8-10,17H2,1-2H3,(H,19,20)/t13-,14-,15+/m0/s1
InChIKeyVVXNEXXFHWJKLS-SOUVJXGZSA-N
XLogP1.94
TPSA75.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanamide
CID 14186622
(2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid
CID 57064467
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)-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
(2S)-2-[[(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;molecular hydrogen
CID 159435326
2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea
CID 174908772
(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
CID 87903352
(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-4-methyl-N-propylpentanamide
CID 175222967
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 10200582
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250707

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2R,3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanoic acid (CID 14186611) is (2S)-2-[[(2R,3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2R,3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC[C@@H](S)[C@@H](N)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R,3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanoic acid?
The InChIKey is VVXNEXXFHWJKLS-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-11(2)8-14(16(19)20)18-10-15(21)13(17)9-12-6-4-3-5-7-12/h3-7,11,13-15,18,21H,8-10,17H2,1-2H3,(H,19,20)/t13-,14-,15+/m0/s1.
What are the key properties of (2S)-2-[[(2R,3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2R,3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanoic acid has a molecular weight of 310.46 g/mol, XLogP of 1.94, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 14186611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).