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

C12H23N3O4S — CID 145455674

IUPAC(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
SMILESCSCC[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H23N3O4S/c1-7(2)10(12(18)19)15-11(17)8(4-5-20-3)14-9(16)6-13/h7-8,10H,4-6,13H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t8-,10-/m0/s1
InChIKeyFJWSJWACLMTDMI-WPRPVWTQSA-N
MW305.40 g/mol
LogP-0.59
Rot. Bonds9

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

(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 145455674) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
PubChem CID145455674
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Name(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
SMILESCSCC[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H23N3O4S/c1-7(2)10(12(18)19)15-11(17)8(4-5-20-3)14-9(16)6-13/h7-8,10H,4-6,13H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t8-,10-/m0/s1
InChIKeyFJWSJWACLMTDMI-WPRPVWTQSA-N
XLogP-0.59
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18489678
4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18487121
2-[[2-(butanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 90136957
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18490892
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18489788
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18240381
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 18489548
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 171771003
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18489782
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18490876
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18224033
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18489508

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid (CID 145455674) is (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid is CSCC[C@H](NC(=O)CN)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is FJWSJWACLMTDMI-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-7(2)10(12(18)19)15-11(17)8(4-5-20-3)14-9(16)6-13/h7-8,10H,4-6,13H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t8-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 305.40 g/mol, XLogP of -0.59, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 145455674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).