(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid

C13H23N3O4 — CID 107566616

IUPAC(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)N1CCCN(C(C)=O)CC1)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-3-5-11(12(18)19)14-13(20)16-7-4-6-15(8-9-16)10(2)17/h11H,3-9H2,1-2H3,(H,14,20)(H,18,19)/t11-/m0/s1
InChIKeyOQVTWCWOSULWHQ-NSHDSACASA-N
MW285.34 g/mol
LogP0.50
Rot. Bonds4

About (2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid

(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid (PubChem CID 107566616) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is (2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
PubChem CID107566616
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)N1CCCN(C(C)=O)CC1)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-3-5-11(12(18)19)14-13(20)16-7-4-6-15(8-9-16)10(2)17/h11H,3-9H2,1-2H3,(H,14,20)(H,18,19)/t11-/m0/s1
InChIKeyOQVTWCWOSULWHQ-NSHDSACASA-N
XLogP0.50
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]-3-hydroxypropanoic acid
CID 55003085
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid
CID 107565857
(2R)-2-[(4-propan-2-ylpiperazine-1-carbonyl)amino]pentanoic acid
CID 107566252
2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 62968340
(2R)-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 107566897
(2S)-2-[(4-methylazepane-1-carbonyl)amino]pentanoic acid
CID 107566997
(2R)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanoic acid
CID 107567866
(2R)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]pentanoic acid
CID 107567056
(2R)-2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]pentanoic acid
CID 107566112
2-[(4-ethyl-4-methylpiperidine-1-carbonyl)amino]pentanoic acid
CID 63162284
2-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]pentanoic acid
CID 65220702
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid
CID 61193503

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid (CID 107566616) is (2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid is CCC[C@H](NC(=O)N1CCCN(C(C)=O)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid?
The InChIKey is OQVTWCWOSULWHQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H23N3O4/c1-3-5-11(12(18)19)14-13(20)16-7-4-6-15(8-9-16)10(2)17/h11H,3-9H2,1-2H3,(H,14,20)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid?
(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid has a molecular weight of 285.34 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 107566616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).