(2S)-2-[[(2S)-4-methylsulfanyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]butanoyl]amino]-3-phenylpropanoic acid

C19H28N2O4S2 — CID 54155722

IUPAC(2S)-2-[[(2S)-4-methylsulfanyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]butanoyl]amino]-3-phenylpropanoic acid
SMILESCSCC[C@H](NC(=O)C(S)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H28N2O4S2/c1-12(2)16(26)18(23)20-14(9-10-27-3)17(22)21-15(19(24)25)11-13-7-5-4-6-8-13/h4-8,12,14-16,26H,9-11H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/t14-,15-,16?/m0/s1
InChIKeyOKWWGHVNJGRWBT-KSCSMHSMSA-N
MW412.58 g/mol
LogP1.99
Rot. Bonds11

About (2S)-2-[[(2S)-4-methylsulfanyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]butanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-4-methylsulfanyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]butanoyl]amino]-3-phenylpropanoic acid (PubChem CID 54155722) has the molecular formula C19H28N2O4S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-methylsulfanyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]butanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-methylsulfanyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]butanoyl]amino]-3-phenylpropanoic acid
PubChem CID54155722
Molecular FormulaC19H28N2O4S2
Molecular Weight412.58 g/mol
Exact Mass412.15
IUPAC Name(2S)-2-[[(2S)-4-methylsulfanyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]butanoyl]amino]-3-phenylpropanoic acid
SMILESCSCC[C@H](NC(=O)C(S)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H28N2O4S2/c1-12(2)16(26)18(23)20-14(9-10-27-3)17(22)21-15(19(24)25)11-13-7-5-4-6-8-13/h4-8,12,14-16,26H,9-11H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/t14-,15-,16?/m0/s1
InChIKeyOKWWGHVNJGRWBT-KSCSMHSMSA-N
XLogP1.99
TPSA95.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-4-methylsulfanyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]butanoyl]amino]-3-phenylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-methylsulfanyl-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]butanoyl]amino]-3-phenylpropanoic acid
CID 54155721
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18237731
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 10179833
(2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 25033280
2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid
CID 4365
4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18234821
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 10577155
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18742175
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18237990
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18749960
2-[[2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 87757727
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282515

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-methylsulfanyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]butanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-4-methylsulfanyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]butanoyl]amino]-3-phenylpropanoic acid (CID 54155722) is (2S)-2-[[(2S)-4-methylsulfanyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]butanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-methylsulfanyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]butanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-methylsulfanyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]butanoyl]amino]-3-phenylpropanoic acid is CSCC[C@H](NC(=O)C(S)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-4-methylsulfanyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]butanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is OKWWGHVNJGRWBT-KSCSMHSMSA-N. The full InChI is InChI=1S/C19H28N2O4S2/c1-12(2)16(26)18(23)20-14(9-10-27-3)17(22)21-15(19(24)25)11-13-7-5-4-6-8-13/h4-8,12,14-16,26H,9-11H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/t14-,15-,16?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-methylsulfanyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]butanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-4-methylsulfanyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]butanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 412.58 g/mol, XLogP of 1.99, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-methylsulfanyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]butanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 54155722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).