(2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]pentanoic acid

C13H24N2O4 — CID 107567722

IUPAC(2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)N1CCCCCC1CO)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-2-6-11(12(17)18)14-13(19)15-8-5-3-4-7-10(15)9-16/h10-11,16H,2-9H2,1H3,(H,14,19)(H,17,18)/t10?,11-/m1/s1
InChIKeyLUOCAUPDTZFORS-RRKGBCIJSA-N
MW272.34 g/mol
LogP1.19
Rot. Bonds5

About (2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]pentanoic acid

(2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]pentanoic acid (PubChem CID 107567722) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is (2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]pentanoic acid
PubChem CID107567722
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name(2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]pentanoic acid
SMILESCCC[C@@H](NC(=O)N1CCCCCC1CO)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-2-6-11(12(17)18)14-13(19)15-8-5-3-4-7-10(15)9-16/h10-11,16H,2-9H2,1H3,(H,14,19)(H,17,18)/t10?,11-/m1/s1
InChIKeyLUOCAUPDTZFORS-RRKGBCIJSA-N
XLogP1.19
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoic acid
CID 7530182
(S)-2-[(Azepane-1-carbonyl)-amino]-3-methyl-pentanoic acid
CID 12968579
N(6)-(2-Hydroxyethylcarbamoyl)-L-lysine
CID 124701
(s)-4,4-Difluoro-2-[(perhydro-1,4-oxazepine-4-carbonyl)-amino]-heptanoic acid
CID 57535363
4,4-Difluoro-2-[([1,4]oxazepane-4-carbonyl)-amino)-heptanoic acid
CID 68821240
1-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoyl]azepane-2-carboxylic acid
CID 64562354
1-(3,3,3-Trifluoropropylcarbamoyl)azepane-2-carboxylic acid
CID 64562936
1-[2-(2,2-Difluoroethoxy)ethylcarbamoyl]azepane-2-carboxylic acid
CID 105919018
1-(4,4,4-Trifluorobutan-2-ylcarbamoyl)azepane-2-carboxylic acid
CID 105945092
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid
CID 107481634
(2S)-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]hexanoic acid
CID 107481883
2-[[2-Hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]hexanoic acid
CID 107482029

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]pentanoic acid?
The IUPAC name of (2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]pentanoic acid (CID 107567722) is (2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]pentanoic acid is CCC[C@@H](NC(=O)N1CCCCCC1CO)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]pentanoic acid?
The InChIKey is LUOCAUPDTZFORS-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-2-6-11(12(17)18)14-13(19)15-8-5-3-4-7-10(15)9-16/h10-11,16H,2-9H2,1H3,(H,14,19)(H,17,18)/t10?,11-/m1/s1.
What are the key properties of (2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]pentanoic acid?
(2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]pentanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 107567722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).