2-[acetyl-[(4S)-1-[2-(cyclohexylmethylamino)-2-oxoethyl]azepan-4-yl]amino]acetic acid

C19H33N3O4 — CID 129325101

IUPAC2-[acetyl-[(4S)-1-[2-(cyclohexylmethylamino)-2-oxoethyl]azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@H]1CCCN(CC(=O)NCC2CCCCC2)CC1
InChIInChI=1S/C19H33N3O4/c1-15(23)22(14-19(25)26)17-8-5-10-21(11-9-17)13-18(24)20-12-16-6-3-2-4-7-16/h16-17H,2-14H2,1H3,(H,20,24)(H,25,26)/t17-/m0/s1
InChIKeyWDQJZEYBEOAENO-KRWDZBQOSA-N
MW367.49 g/mol
LogP1.47
Rot. Bonds7

About 2-[acetyl-[(4S)-1-[2-(cyclohexylmethylamino)-2-oxoethyl]azepan-4-yl]amino]acetic acid

2-[acetyl-[(4S)-1-[2-(cyclohexylmethylamino)-2-oxoethyl]azepan-4-yl]amino]acetic acid (PubChem CID 129325101) has the molecular formula C19H33N3O4 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-[acetyl-[(4S)-1-[2-(cyclohexylmethylamino)-2-oxoethyl]azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[(4S)-1-[2-(cyclohexylmethylamino)-2-oxoethyl]azepan-4-yl]amino]acetic acid
PubChem CID129325101
Molecular FormulaC19H33N3O4
Molecular Weight367.49 g/mol
Exact Mass367.25
IUPAC Name2-[acetyl-[(4S)-1-[2-(cyclohexylmethylamino)-2-oxoethyl]azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@H]1CCCN(CC(=O)NCC2CCCCC2)CC1
InChIInChI=1S/C19H33N3O4/c1-15(23)22(14-19(25)26)17-8-5-10-21(11-9-17)13-18(24)20-12-16-6-3-2-4-7-16/h16-17H,2-14H2,1H3,(H,20,24)(H,25,26)/t17-/m0/s1
InChIKeyWDQJZEYBEOAENO-KRWDZBQOSA-N
XLogP1.47
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[acetyl-[(4S)-1-[2-(cyclohexylmethylamino)-2-oxoethyl]azepan-4-yl]amino]acetic acid with MolForge

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Related Compounds

1-[2-(cyclohexylmethylamino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 119907812
N-(cyclohexylmethyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 1459544
2-(3-acetamidopiperidin-1-yl)-N-(cyclohexylmethyl)acetamide
CID 75461490
N-(cyclohexylmethyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide
CID 86908445
2-[acetyl-[(4S)-1-(2-cyclopentylacetyl)azepan-4-yl]amino]acetic acid
CID 129468615
N-(cyclobutylmethyl)-2-piperazin-1-ylacetamide
CID 43298878
2-[cyclohexylmethylcarbamoyl(methyl)amino]acetic acid
CID 43371697
N-(cyclobutylmethyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide
CID 111334071
N-(cyclobutylmethyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide
CID 47284297
N-(cyclopropylmethyl)-2-[4-(methylaminomethyl)piperidin-1-yl]acetamide
CID 63248525
2-(4-benzylpiperazin-1-yl)-N-(cyclohexylmethyl)acetamide
CID 31127901
N-(cyclopropylmethyl)-2-[4-(ethylaminomethyl)piperidin-1-yl]acetamide
CID 63848050

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(4S)-1-[2-(cyclohexylmethylamino)-2-oxoethyl]azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[(4S)-1-[2-(cyclohexylmethylamino)-2-oxoethyl]azepan-4-yl]amino]acetic acid (CID 129325101) is 2-[acetyl-[(4S)-1-[2-(cyclohexylmethylamino)-2-oxoethyl]azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[(4S)-1-[2-(cyclohexylmethylamino)-2-oxoethyl]azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[(4S)-1-[2-(cyclohexylmethylamino)-2-oxoethyl]azepan-4-yl]amino]acetic acid is CC(=O)N(CC(=O)O)[C@H]1CCCN(CC(=O)NCC2CCCCC2)CC1.
What is the InChIKey of 2-[acetyl-[(4S)-1-[2-(cyclohexylmethylamino)-2-oxoethyl]azepan-4-yl]amino]acetic acid?
The InChIKey is WDQJZEYBEOAENO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H33N3O4/c1-15(23)22(14-19(25)26)17-8-5-10-21(11-9-17)13-18(24)20-12-16-6-3-2-4-7-16/h16-17H,2-14H2,1H3,(H,20,24)(H,25,26)/t17-/m0/s1.
What are the key properties of 2-[acetyl-[(4S)-1-[2-(cyclohexylmethylamino)-2-oxoethyl]azepan-4-yl]amino]acetic acid?
2-[acetyl-[(4S)-1-[2-(cyclohexylmethylamino)-2-oxoethyl]azepan-4-yl]amino]acetic acid has a molecular weight of 367.49 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(4S)-1-[2-(cyclohexylmethylamino)-2-oxoethyl]azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 129325101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).