(2R)-2-acetamido-3-sulfanylpropanoic acid;2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide

C16H31N3O7S2 — CID 174942602

IUPAC(2R)-2-acetamido-3-sulfanylpropanoic acid;2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide
SMILESCC(=O)N[C@@H](CS)C(=O)O.CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS
InChIInChI=1S/C11H22N2O4S.C5H9NO3S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18;1-3(7)6-4(2-10)5(8)9/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17);4,10H,2H2,1H3,(H,6,7)(H,8,9)/t;4-/m.0/s1
InChIKeyZQZIXFKBQXPIJT-VWMHFEHESA-N
MW441.57 g/mol
LogP-1.58
Rot. Bonds11

About (2R)-2-acetamido-3-sulfanylpropanoic acid;2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide

(2R)-2-acetamido-3-sulfanylpropanoic acid;2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide (PubChem CID 174942602) has the molecular formula C16H31N3O7S2 and a molecular weight of 441.57 g/mol. Its IUPAC name is (2R)-2-acetamido-3-sulfanylpropanoic acid;2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-3-sulfanylpropanoic acid;2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide
PubChem CID174942602
Molecular FormulaC16H31N3O7S2
Molecular Weight441.57 g/mol
Exact Mass441.16
IUPAC Name(2R)-2-acetamido-3-sulfanylpropanoic acid;2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide
SMILESCC(=O)N[C@@H](CS)C(=O)O.CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS
InChIInChI=1S/C11H22N2O4S.C5H9NO3S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18;1-3(7)6-4(2-10)5(8)9/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17);4,10H,2H2,1H3,(H,6,7)(H,8,9)/t;4-/m.0/s1
InChIKeyZQZIXFKBQXPIJT-VWMHFEHESA-N
XLogP-1.58
TPSA165.06 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 5-1.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-2-acetamido-3-sulfanylpropanoic acid;2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide 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

2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane
CID 130431622
2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid
CID 87535757
2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]pentanamide
CID 123282459
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;2-methylpropyl formate
CID 160567050
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 25171583
2,4-dihydroxy-N-[3-(3-hydroxypropylamino)-3-oxopropyl]-3,3-dimethylbutanamide
CID 74426646
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
2-acetamido-N-[3-(methylamino)-3-oxopropyl]-3-sulfanylpropanamide
CID 107769385
N-[3-(aminomethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 145046694
2-acetamido-N-[3-(2-methoxyethylamino)-3-oxopropyl]-3-sulfanylpropanamide
CID 107769839
(2R)-N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 90682464
acetic acid;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 129285625

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-sulfanylpropanoic acid;2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide?
The IUPAC name of (2R)-2-acetamido-3-sulfanylpropanoic acid;2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide (CID 174942602) is (2R)-2-acetamido-3-sulfanylpropanoic acid;2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide.
What is the SMILES notation for (2R)-2-acetamido-3-sulfanylpropanoic acid;2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide?
The canonical SMILES for (2R)-2-acetamido-3-sulfanylpropanoic acid;2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide is CC(=O)N[C@@H](CS)C(=O)O.CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS.
What is the InChIKey of (2R)-2-acetamido-3-sulfanylpropanoic acid;2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide?
The InChIKey is ZQZIXFKBQXPIJT-VWMHFEHESA-N. The full InChI is InChI=1S/C11H22N2O4S.C5H9NO3S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18;1-3(7)6-4(2-10)5(8)9/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17);4,10H,2H2,1H3,(H,6,7)(H,8,9)/t;4-/m.0/s1.
What are the key properties of (2R)-2-acetamido-3-sulfanylpropanoic acid;2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide?
(2R)-2-acetamido-3-sulfanylpropanoic acid;2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide has a molecular weight of 441.57 g/mol, XLogP of -1.58, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-sulfanylpropanoic acid;2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide is sourced from PubChem (CID 174942602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).