(3S)-4-amino-3-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid

C12H21N3O5S — CID 46882770

IUPAC(3S)-4-amino-3-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)CS)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C12H21N3O5S/c1-6(2)3-8(14-9(16)5-21)12(20)15-7(11(13)19)4-10(17)18/h6-8,21H,3-5H2,1-2H3,(H2,13,19)(H,14,16)(H,15,20)(H,17,18)/t7-,8-/m0/s1
InChIKeyPGDGDEYKXGREOE-YUMQZZPRSA-N
MW319.38 g/mol
LogP-1.11
Rot. Bonds9

About (3S)-4-amino-3-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid

(3S)-4-amino-3-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid (PubChem CID 46882770) has the molecular formula C12H21N3O5S and a molecular weight of 319.38 g/mol. Its IUPAC name is (3S)-4-amino-3-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-amino-3-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid
PubChem CID46882770
Molecular FormulaC12H21N3O5S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name(3S)-4-amino-3-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](NC(=O)CS)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C12H21N3O5S/c1-6(2)3-8(14-9(16)5-21)12(20)15-7(11(13)19)4-10(17)18/h6-8,21H,3-5H2,1-2H3,(H2,13,19)(H,14,16)(H,15,20)(H,17,18)/t7-,8-/m0/s1
InChIKeyPGDGDEYKXGREOE-YUMQZZPRSA-N
XLogP-1.11
TPSA138.59 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 5-1.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-4-amino-3-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]pentanamide
CID 46882769
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-methylpentanamide
CID 46882494
(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid
CID 46882697
(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-methylpentanamide
CID 46882421
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 22706498
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18486537
(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 71414764
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 71464517
(3S)-4-amino-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 25117597
(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 175961371
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 7282367
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18236614

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-amino-3-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid (CID 46882770) is (3S)-4-amino-3-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-amino-3-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-amino-3-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)CS)C(=O)N[C@@H](CC(=O)O)C(N)=O.
What is the InChIKey of (3S)-4-amino-3-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is PGDGDEYKXGREOE-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H21N3O5S/c1-6(2)3-8(14-9(16)5-21)12(20)15-7(11(13)19)4-10(17)18/h6-8,21H,3-5H2,1-2H3,(H2,13,19)(H,14,16)(H,15,20)(H,17,18)/t7-,8-/m0/s1.
What are the key properties of (3S)-4-amino-3-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid?
(3S)-4-amino-3-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 319.38 g/mol, XLogP of -1.11, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 46882770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).