(2S,3R)-3-hydroxy-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid

C11H19N3O5 — CID 102891279

IUPAC(2S,3R)-3-hydroxy-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N1CCCN(C)C(=O)C1)C(=O)O
InChIInChI=1S/C11H19N3O5/c1-7(15)9(10(17)18)12-11(19)14-5-3-4-13(2)8(16)6-14/h7,9,15H,3-6H2,1-2H3,(H,12,19)(H,17,18)/t7-,9+/m1/s1
InChIKeyFHCPCIBMAAWPNW-APPZFPTMSA-N
MW273.29 g/mol
LogP-1.31
Rot. Bonds3

About (2S,3R)-3-hydroxy-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid

(2S,3R)-3-hydroxy-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid (PubChem CID 102891279) has the molecular formula C11H19N3O5 and a molecular weight of 273.29 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
PubChem CID102891279
Molecular FormulaC11H19N3O5
Molecular Weight273.29 g/mol
Exact Mass273.13
IUPAC Name(2S,3R)-3-hydroxy-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)N1CCCN(C)C(=O)C1)C(=O)O
InChIInChI=1S/C11H19N3O5/c1-7(15)9(10(17)18)12-11(19)14-5-3-4-13(2)8(16)6-14/h7,9,15H,3-6H2,1-2H3,(H,12,19)(H,17,18)/t7-,9+/m1/s1
InChIKeyFHCPCIBMAAWPNW-APPZFPTMSA-N
XLogP-1.31
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid (CID 102891279) is (2S,3R)-3-hydroxy-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)N1CCCN(C)C(=O)C1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The InChIKey is FHCPCIBMAAWPNW-APPZFPTMSA-N. The full InChI is InChI=1S/C11H19N3O5/c1-7(15)9(10(17)18)12-11(19)14-5-3-4-13(2)8(16)6-14/h7,9,15H,3-6H2,1-2H3,(H,12,19)(H,17,18)/t7-,9+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid has a molecular weight of 273.29 g/mol, XLogP of -1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 102891279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).