(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid

C15H21NO3S — CID 87903352

IUPAC(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-10(2)8-12(15(18)19)16-14(17)13(20)9-11-6-4-3-5-7-11/h3-7,10,12-13,20H,8-9H2,1-2H3,(H,16,17)(H,18,19)/t12-,13+/m1/s1
InChIKeyRHBVTRYNCRFEPX-OLZOCXBDSA-N
MW295.40 g/mol
LogP2.14
Rot. Bonds7

About (2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid

(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid (PubChem CID 87903352) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
PubChem CID87903352
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-10(2)8-12(15(18)19)16-14(17)13(20)9-11-6-4-3-5-7-11/h3-7,10,12-13,20H,8-9H2,1-2H3,(H,16,17)(H,18,19)/t12-,13+/m1/s1
InChIKeyRHBVTRYNCRFEPX-OLZOCXBDSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[[3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]pentanoic acid
CID 22143911
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
(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)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 71414764
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18237827
(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
(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid
CID 58697719
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 145457847
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232416

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid (CID 87903352) is (2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid is CC(C)C[C@@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid?
The InChIKey is RHBVTRYNCRFEPX-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-10(2)8-12(15(18)19)16-14(17)13(20)9-11-6-4-3-5-7-11/h3-7,10,12-13,20H,8-9H2,1-2H3,(H,16,17)(H,18,19)/t12-,13+/m1/s1.
What are the key properties of (2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid?
(2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]pentanoic acid is sourced from PubChem (CID 87903352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).