2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanedioic acid

C13H22N2O6 — CID 107405697

IUPAC2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanedioic acid
SMILESCC1(O)CCCN(C(=O)NC(CCC(=O)O)C(=O)O)CC1
InChIInChI=1S/C13H22N2O6/c1-13(21)5-2-7-15(8-6-13)12(20)14-9(11(18)19)3-4-10(16)17/h9,21H,2-8H2,1H3,(H,14,20)(H,16,17)(H,18,19)
InChIKeyOSYMHWLRXVNHSN-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.25
Rot. Bonds5

About 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanedioic acid

2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanedioic acid (PubChem CID 107405697) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanedioic acid
PubChem CID107405697
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Name2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanedioic acid
SMILESCC1(O)CCCN(C(=O)NC(CCC(=O)O)C(=O)O)CC1
InChIInChI=1S/C13H22N2O6/c1-13(21)5-2-7-15(8-6-13)12(20)14-9(11(18)19)3-4-10(16)17/h9,21H,2-8H2,1H3,(H,14,20)(H,16,17)(H,18,19)
InChIKeyOSYMHWLRXVNHSN-UHFFFAOYSA-N
XLogP0.25
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]pentanedioic acid
CID 81115043
(2R)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanoic acid
CID 107567866
(2S)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-4-methylpentanoic acid
CID 107405656
(2R)-4-hydroxy-2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 114005762
(2R)-2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 81115379
3-hydroxy-2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 81115681
(2S)-4-hydroxy-2-[(3-hydroxy-3-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 107829254
2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid
CID 65282412
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid
CID 61193503
2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-3-methoxypropanoic acid
CID 81115148
(2R)-2-[(3-hydroxy-3-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 104876769
4-[(4,4-dimethylazepane-1-carbonyl)amino]pentanoic acid
CID 65282846

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanedioic acid?
The IUPAC name of 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanedioic acid (CID 107405697) is 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanedioic acid is CC1(O)CCCN(C(=O)NC(CCC(=O)O)C(=O)O)CC1.
What is the InChIKey of 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanedioic acid?
The InChIKey is OSYMHWLRXVNHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O6/c1-13(21)5-2-7-15(8-6-13)12(20)14-9(11(18)19)3-4-10(16)17/h9,21H,2-8H2,1H3,(H,14,20)(H,16,17)(H,18,19).
What are the key properties of 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanedioic acid?
2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanedioic acid has a molecular weight of 302.33 g/mol, XLogP of 0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanedioic acid is sourced from PubChem (CID 107405697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).