(2R)-4-amino-2-(1,4-oxazepane-4-carbonylamino)-4-oxobutanoic acid

C10H17N3O5 — CID 107827630

IUPAC(2R)-4-amino-2-(1,4-oxazepane-4-carbonylamino)-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)N1CCCOCC1)C(=O)O
InChIInChI=1S/C10H17N3O5/c11-8(14)6-7(9(15)16)12-10(17)13-2-1-4-18-5-3-13/h7H,1-6H2,(H2,11,14)(H,12,17)(H,15,16)/t7-/m1/s1
InChIKeyOKZKXZBVNDXQMK-SSDOTTSWSA-N
MW259.26 g/mol
LogP-1.25
Rot. Bonds4

About (2R)-4-amino-2-(1,4-oxazepane-4-carbonylamino)-4-oxobutanoic acid

(2R)-4-amino-2-(1,4-oxazepane-4-carbonylamino)-4-oxobutanoic acid (PubChem CID 107827630) has the molecular formula C10H17N3O5 and a molecular weight of 259.26 g/mol. Its IUPAC name is (2R)-4-amino-2-(1,4-oxazepane-4-carbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-(1,4-oxazepane-4-carbonylamino)-4-oxobutanoic acid
PubChem CID107827630
Molecular FormulaC10H17N3O5
Molecular Weight259.26 g/mol
Exact Mass259.12
IUPAC Name(2R)-4-amino-2-(1,4-oxazepane-4-carbonylamino)-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)N1CCCOCC1)C(=O)O
InChIInChI=1S/C10H17N3O5/c11-8(14)6-7(9(15)16)12-10(17)13-2-1-4-18-5-3-13/h7H,1-6H2,(H2,11,14)(H,12,17)(H,15,16)/t7-/m1/s1
InChIKeyOKZKXZBVNDXQMK-SSDOTTSWSA-N
XLogP-1.25
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-amino-4-oxo-2-(piperidine-1-carbonylamino)butanoic acid
CID 63716218
2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 62968340
(2R)-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 107566897
4-methyl-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 62969212
2-(1,4-oxazepane-4-carbonylamino)hexanoic acid
CID 62967980
4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 76558764
2-(morpholine-4-carbonylamino)butanoic acid
CID 61187325
N-(4-amino-4-oxobutan-2-yl)morpholine-4-carboxamide
CID 115665185
(2S)-4-amino-4-oxo-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid
CID 103500595
3-methoxy-2-(morpholine-4-carbonylamino)propanoic acid
CID 81077004
(2R)-4-amino-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]-4-oxobutanoic acid
CID 107827567
(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoic acid
CID 11781067

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-(1,4-oxazepane-4-carbonylamino)-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-(1,4-oxazepane-4-carbonylamino)-4-oxobutanoic acid (CID 107827630) is (2R)-4-amino-2-(1,4-oxazepane-4-carbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-(1,4-oxazepane-4-carbonylamino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-(1,4-oxazepane-4-carbonylamino)-4-oxobutanoic acid is NC(=O)C[C@@H](NC(=O)N1CCCOCC1)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-(1,4-oxazepane-4-carbonylamino)-4-oxobutanoic acid?
The InChIKey is OKZKXZBVNDXQMK-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H17N3O5/c11-8(14)6-7(9(15)16)12-10(17)13-2-1-4-18-5-3-13/h7H,1-6H2,(H2,11,14)(H,12,17)(H,15,16)/t7-/m1/s1.
What are the key properties of (2R)-4-amino-2-(1,4-oxazepane-4-carbonylamino)-4-oxobutanoic acid?
(2R)-4-amino-2-(1,4-oxazepane-4-carbonylamino)-4-oxobutanoic acid has a molecular weight of 259.26 g/mol, XLogP of -1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-(1,4-oxazepane-4-carbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 107827630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).