(2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid

C13H22N2O6 — CID 107827626

IUPAC(2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NC(=O)N1CCCOC(C)C1)C(=O)O
InChIInChI=1S/C13H22N2O6/c1-9-8-15(6-3-7-21-9)13(19)14-10(12(17)18)4-5-11(16)20-2/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m1/s1
InChIKeyKVHABKZLHISDQY-QVDQXJPCSA-N
MW302.33 g/mol
LogP0.21
Rot. Bonds5

About (2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid

(2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid (PubChem CID 107827626) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid
PubChem CID107827626
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Name(2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NC(=O)N1CCCOC(C)C1)C(=O)O
InChIInChI=1S/C13H22N2O6/c1-9-8-15(6-3-7-21-9)13(19)14-10(12(17)18)4-5-11(16)20-2/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m1/s1
InChIKeyKVHABKZLHISDQY-QVDQXJPCSA-N
XLogP0.21
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-5-amino-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid
CID 62968335
4-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
CID 62967106
(2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 107825972
(2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107826487
5-methoxy-2-[(4-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 82787410
(2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107825523
(2R)-5-methoxy-2-[(3-methoxypyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107829496
(2R)-2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107826001
5-methoxy-2-[[2-(oxan-2-yl)acetyl]amino]-5-oxopentanoic acid
CID 82787504
(2S)-5-methoxy-2-[(2-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107825515
(2R)-2-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107828378
(2R)-5-methoxy-5-oxo-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 107828143

Frequently Asked Questions

What is the IUPAC name of (2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid?
The IUPAC name of (2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid (CID 107827626) is (2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid is COC(=O)CC[C@@H](NC(=O)N1CCCOC(C)C1)C(=O)O.
What is the InChIKey of (2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid?
The InChIKey is KVHABKZLHISDQY-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H22N2O6/c1-9-8-15(6-3-7-21-9)13(19)14-10(12(17)18)4-5-11(16)20-2/h9-10H,3-8H2,1-2H3,(H,14,19)(H,17,18)/t9?,10-/m1/s1.
What are the key properties of (2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid?
(2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid has a molecular weight of 302.33 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 107827626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).