(2S)-2-[[2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

C22H38N4O3S2 — CID 133124949

IUPAC(2S)-2-[[2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C(Cc1ccccc1)NCC(NCC(N)CS)C(C)C)C(=O)O
InChIInChI=1S/C22H38N4O3S2/c1-15(2)20(24-12-17(23)14-30)13-25-19(11-16-7-5-4-6-8-16)21(27)26-18(22(28)29)9-10-31-3/h4-8,15,17-20,24-25,30H,9-14,23H2,1-3H3,(H,26,27)(H,28,29)/t17?,18-,19?,20?/m0/s1
InChIKeyQISLMXIYRQCLIR-MRXCCOFVSA-N
MW470.71 g/mol
LogP1.38
Rot. Bonds16

About (2S)-2-[[2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 133124949) has the molecular formula C22H38N4O3S2 and a molecular weight of 470.71 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID133124949
Molecular FormulaC22H38N4O3S2
Molecular Weight470.71 g/mol
Exact Mass470.24
IUPAC Name(2S)-2-[[2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C(Cc1ccccc1)NCC(NCC(N)CS)C(C)C)C(=O)O
InChIInChI=1S/C22H38N4O3S2/c1-15(2)20(24-12-17(23)14-30)13-25-19(11-16-7-5-4-6-8-16)21(27)26-18(22(28)29)9-10-31-3/h4-8,15,17-20,24-25,30H,9-14,23H2,1-3H3,(H,26,27)(H,28,29)/t17?,18-,19?,20?/m0/s1
InChIKeyQISLMXIYRQCLIR-MRXCCOFVSA-N
XLogP1.38
TPSA116.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.71
LogP ≤ 51.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18258746
(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22846565
4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18256753
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 10390621
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78985510
(2S)-2-[[(2S)-4-methylsulfanyl-2-[(3-methyl-2-sulfanylbutanoyl)amino]butanoyl]amino]-3-phenylpropanoic acid
CID 54155722
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 10179833
2-[[4-methylsulfanyl-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]butanoyl]amino]-3-phenylpropanoic acid
CID 54155721
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19999110
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 19998799
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18742175
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18237731

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 133124949) is (2S)-2-[[2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)C(Cc1ccccc1)NCC(NCC(N)CS)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QISLMXIYRQCLIR-MRXCCOFVSA-N. The full InChI is InChI=1S/C22H38N4O3S2/c1-15(2)20(24-12-17(23)14-30)13-25-19(11-16-7-5-4-6-8-16)21(27)26-18(22(28)29)9-10-31-3/h4-8,15,17-20,24-25,30H,9-14,23H2,1-3H3,(H,26,27)(H,28,29)/t17?,18-,19?,20?/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 470.71 g/mol, XLogP of 1.38, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-[(2-amino-3-sulfanylpropyl)amino]-3-methylbutyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 133124949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).