(2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

C17H31N3O5S — CID 171771003

IUPAC(2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCSCC[C@H](NC(C)=O)C(=O)NC(C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C17H31N3O5S/c1-9(2)13(16(23)20-14(10(3)4)17(24)25)19-15(22)12(7-8-26-6)18-11(5)21/h9-10,12-14H,7-8H2,1-6H3,(H,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,13?,14-/m0/s1
InChIKeyJDOSVYVACYHTJB-HPNRGHHYSA-N
MW389.52 g/mol
LogP0.61
Rot. Bonds11

About (2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 171771003) has the molecular formula C17H31N3O5S and a molecular weight of 389.52 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
PubChem CID171771003
Molecular FormulaC17H31N3O5S
Molecular Weight389.52 g/mol
Exact Mass389.20
IUPAC Name(2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCSCC[C@H](NC(C)=O)C(=O)NC(C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C17H31N3O5S/c1-9(2)13(16(23)20-14(10(3)4)17(24)25)19-15(22)12(7-8-26-6)18-11(5)21/h9-10,12-14H,7-8H2,1-6H3,(H,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,13?,14-/m0/s1
InChIKeyJDOSVYVACYHTJB-HPNRGHHYSA-N
XLogP0.61
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic 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-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18240381
2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]propanoic acid
CID 4105432
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18302189
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 145455674
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 22659916
2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 90136957
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18224033
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 101151664
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 19998638
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18240365

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (CID 171771003) is (2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is CSCC[C@H](NC(C)=O)C(=O)NC(C(=O)N[C@H](C(=O)O)C(C)C)C(C)C.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is JDOSVYVACYHTJB-HPNRGHHYSA-N. The full InChI is InChI=1S/C17H31N3O5S/c1-9(2)13(16(23)20-14(10(3)4)17(24)25)19-15(22)12(7-8-26-6)18-11(5)21/h9-10,12-14H,7-8H2,1-6H3,(H,18,21)(H,19,22)(H,20,23)(H,24,25)/t12-,13?,14-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 389.52 g/mol, XLogP of 0.61, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 171771003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).