N-(1-hydroxy-3-oxobutan-2-yl)-2-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide

C13H23N3O6S — CID 58185120

IUPACN-(1-hydroxy-3-oxobutan-2-yl)-2-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide
SMILESCCC(NC(=O)C(CO)NC(=O)CS)C(=O)NC(CO)C(C)=O
InChIInChI=1S/C13H23N3O6S/c1-3-8(12(21)16-9(4-17)7(2)19)15-13(22)10(5-18)14-11(20)6-23/h8-10,17-18,23H,3-6H2,1-2H3,(H,14,20)(H,15,22)(H,16,21)
InChIKeyDFIGFUFAOPYCIW-UHFFFAOYSA-N
MW349.41 g/mol
LogP-2.65
Rot. Bonds10

About N-(1-hydroxy-3-oxobutan-2-yl)-2-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide

N-(1-hydroxy-3-oxobutan-2-yl)-2-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide (PubChem CID 58185120) has the molecular formula C13H23N3O6S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-(1-hydroxy-3-oxobutan-2-yl)-2-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide.

Molecular Properties

Compound NameN-(1-hydroxy-3-oxobutan-2-yl)-2-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide
PubChem CID58185120
Molecular FormulaC13H23N3O6S
Molecular Weight349.41 g/mol
Exact Mass349.13
IUPAC NameN-(1-hydroxy-3-oxobutan-2-yl)-2-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide
SMILESCCC(NC(=O)C(CO)NC(=O)CS)C(=O)NC(CO)C(C)=O
InChIInChI=1S/C13H23N3O6S/c1-3-8(12(21)16-9(4-17)7(2)19)15-13(22)10(5-18)14-11(20)6-23/h8-10,17-18,23H,3-6H2,1-2H3,(H,14,20)(H,15,22)(H,16,21)
InChIKeyDFIGFUFAOPYCIW-UHFFFAOYSA-N
XLogP-2.65
TPSA144.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.41
LogP ≤ 5-2.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[1-(ethylamino)-1-oxobutan-2-yl]amino]-3-oxo-2-[(2-sulfanylacetyl)amino]propyl]-methylboronamidic acid
CID 22089253
3-hydroxy-N-[3-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide
CID 132943201
2-amino-3-hydroxy-N-(1-hydroxy-3-oxobutan-2-yl)propanamide
CID 138527125
N-[(2R)-1-hydroxy-3-oxobutan-2-yl]acetamide
CID 90242919
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]pentanamide
CID 46882769
[(2S)-1-[[(2S)-1-[[(3R)-7-amino-2-oxoheptan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-(propanoylamino)butanoate;azanide;phosphane
CID 160658433
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butanoic acid
CID 10831362
3-methyl-N-(2-oxopentan-3-yl)butanamide
CID 178112786
(3S)-4-amino-3-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid
CID 46882770
(2R)-2-methyl-N-[(2S)-3-oxo-1-sulfanylbutan-2-yl]-3-sulfanylpropanamide
CID 88891450
(4S)-4-methyl-3-oxo-N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]hexanamide
CID 59270329
(2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 175707139

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-oxobutan-2-yl)-2-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide?
The IUPAC name of N-(1-hydroxy-3-oxobutan-2-yl)-2-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide (CID 58185120) is N-(1-hydroxy-3-oxobutan-2-yl)-2-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide.
What is the SMILES notation for N-(1-hydroxy-3-oxobutan-2-yl)-2-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide?
The canonical SMILES for N-(1-hydroxy-3-oxobutan-2-yl)-2-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide is CCC(NC(=O)C(CO)NC(=O)CS)C(=O)NC(CO)C(C)=O.
What is the InChIKey of N-(1-hydroxy-3-oxobutan-2-yl)-2-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide?
The InChIKey is DFIGFUFAOPYCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O6S/c1-3-8(12(21)16-9(4-17)7(2)19)15-13(22)10(5-18)14-11(20)6-23/h8-10,17-18,23H,3-6H2,1-2H3,(H,14,20)(H,15,22)(H,16,21).
What are the key properties of N-(1-hydroxy-3-oxobutan-2-yl)-2-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide?
N-(1-hydroxy-3-oxobutan-2-yl)-2-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide has a molecular weight of 349.41 g/mol, XLogP of -2.65, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3-oxobutan-2-yl)-2-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanamide is sourced from PubChem (CID 58185120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).