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

C12H23N3O3 — CID 79010025

IUPAC(2R)-3-methyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)N1CCCN(C)CC1)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-9(2)10(11(16)17)13-12(18)15-6-4-5-14(3)7-8-15/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)/t10-/m1/s1
InChIKeyXJFYQOVWCOQMNB-SNVBAGLBSA-N
MW257.33 g/mol
LogP0.44
Rot. Bonds3

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

(2R)-3-methyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid (PubChem CID 79010025) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
PubChem CID79010025
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(2R)-3-methyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)N1CCCN(C)CC1)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-9(2)10(11(16)17)13-12(18)15-6-4-5-14(3)7-8-15/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)/t10-/m1/s1
InChIKeyXJFYQOVWCOQMNB-SNVBAGLBSA-N
XLogP0.44
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid
CID 79010449
(2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 79009778
2-acetamido-3-methylbutanoic acid;ethane;1-methylpyrrolidine
CID 162750966
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid
CID 61193503
(2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid
CID 79009555
(2R)-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid
CID 61193066
N,4-dimethyl-1,4-diazepane-1-carboxamide
CID 59680276
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61193295
N-propan-2-ylazetidine-1-carboxamide
CID 126972093
2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 4976371
(2R,3S)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoic acid
CID 51420775
(2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 79180632

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid (CID 79010025) is (2R)-3-methyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid is CC(C)[C@@H](NC(=O)N1CCCN(C)CC1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
The InChIKey is XJFYQOVWCOQMNB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-9(2)10(11(16)17)13-12(18)15-6-4-5-14(3)7-8-15/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)/t10-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid?
(2R)-3-methyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid has a molecular weight of 257.33 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 79010025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).