(3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid

C12H21N3O5S — CID 46882733

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

About (3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid

(3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid (PubChem CID 46882733) has the molecular formula C12H21N3O5S and a molecular weight of 319.38 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid
PubChem CID46882733
Molecular FormulaC12H21N3O5S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name(3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CS)C(N)=O
InChIInChI=1S/C12H21N3O5S/c1-6(2)3-7(11(13)19)15-12(20)8(4-10(17)18)14-9(16)5-21/h6-8,21H,3-5H2,1-2H3,(H2,13,19)(H,14,16)(H,15,20)(H,17,18)/t7-,8-/m0/s1
InChIKeyONVFOSNLHNIVBM-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'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid (CID 46882733) is (3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CS)C(N)=O.
What is the InChIKey of (3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid?
The InChIKey is ONVFOSNLHNIVBM-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H21N3O5S/c1-6(2)3-7(11(13)19)15-12(20)8(4-10(17)18)14-9(16)5-21/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-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid?
(3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic 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-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 46882733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).