(2S)-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]hexanoic acid

C12H21N3O4 — CID 107146054

IUPAC(2S)-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N1CCNC(=O)CC1)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-2-3-4-9(11(17)18)14-12(19)15-7-5-10(16)13-6-8-15/h9H,2-8H2,1H3,(H,13,16)(H,14,19)(H,17,18)/t9-/m0/s1
InChIKeyJURUPKUJEKZANF-VIFPVBQESA-N
MW271.32 g/mol
LogP0.16
Rot. Bonds5

About (2S)-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]hexanoic acid

(2S)-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]hexanoic acid (PubChem CID 107146054) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2S)-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]hexanoic acid
PubChem CID107146054
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(2S)-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N1CCNC(=O)CC1)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-2-3-4-9(11(17)18)14-12(19)15-7-5-10(16)13-6-8-15/h9H,2-8H2,1H3,(H,13,16)(H,14,19)(H,17,18)/t9-/m0/s1
InChIKeyJURUPKUJEKZANF-VIFPVBQESA-N
XLogP0.16
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 63004650
2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid
CID 65226302
5-oxo-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 60968905
2-[(2,2-dimethyl-3-oxopiperazine-1-carbonyl)amino]hexanoic acid
CID 63606952
(2S)-4-hydroxy-2-[(3-oxopiperazine-1-carbonyl)amino]butanoic acid
CID 107825580
(2S)-3,3-dimethyl-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 63004124
(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)hexanoic acid
CID 107145271
2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]hexanoic acid
CID 79095247
(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]hexanoic acid
CID 107145596
5-amino-5-oxo-2-[(3-oxopiperazine-1-carbonyl)amino]pentanoic acid
CID 61181984
2-(1,4-oxazepane-4-carbonylamino)hexanoic acid
CID 62967980
2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid
CID 65282412

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]hexanoic acid (CID 107146054) is (2S)-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]hexanoic acid is CCCC[C@H](NC(=O)N1CCNC(=O)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]hexanoic acid?
The InChIKey is JURUPKUJEKZANF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N3O4/c1-2-3-4-9(11(17)18)14-12(19)15-7-5-10(16)13-6-8-15/h9H,2-8H2,1H3,(H,13,16)(H,14,19)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]hexanoic acid?
(2S)-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]hexanoic acid has a molecular weight of 271.32 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 107146054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).