benzyl 2-[4-(cyclohexylcarbamoylamino)butanoylamino]acetate

C20H29N3O4 — CID 16614928

IUPACbenzyl 2-[4-(cyclohexylcarbamoylamino)butanoylamino]acetate
SMILESO=C(CCCNC(=O)NC1CCCCC1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C20H29N3O4/c24-18(22-14-19(25)27-15-16-8-3-1-4-9-16)12-7-13-21-20(26)23-17-10-5-2-6-11-17/h1,3-4,8-9,17H,2,5-7,10-15H2,(H,22,24)(H2,21,23,26)
InChIKeyKAHFTCXSOWUKNR-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.26
Rot. Bonds9

About benzyl 2-[4-(cyclohexylcarbamoylamino)butanoylamino]acetate

benzyl 2-[4-(cyclohexylcarbamoylamino)butanoylamino]acetate (PubChem CID 16614928) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is benzyl 2-[4-(cyclohexylcarbamoylamino)butanoylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-(cyclohexylcarbamoylamino)butanoylamino]acetate
PubChem CID16614928
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Namebenzyl 2-[4-(cyclohexylcarbamoylamino)butanoylamino]acetate
SMILESO=C(CCCNC(=O)NC1CCCCC1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C20H29N3O4/c24-18(22-14-19(25)27-15-16-8-3-1-4-9-16)12-7-13-21-20(26)23-17-10-5-2-6-11-17/h1,3-4,8-9,17H,2,5-7,10-15H2,(H,22,24)(H2,21,23,26)
InChIKeyKAHFTCXSOWUKNR-UHFFFAOYSA-N
XLogP2.26
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(cyclohexylcarbamoylamino)butanoylamino]-2-phenylacetic acid
CID 119113414
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
4-(cyclohexylcarbamoylamino)-N-pyridin-2-ylbutanamide
CID 16614836
4-(cyclohexylcarbamoylamino)-N-(2-thiophen-2-ylethyl)butanamide
CID 16614679
4-(cyclohexylcarbamoylamino)-N-[2-(2-fluorophenyl)ethyl]butanamide
CID 18152352
3-(cyclohexylcarbamoylamino)-N-(4-phenylmethoxyphenyl)propanamide
CID 46597632
benzyl 2-(oct-7-enoylamino)acetate
CID 71697886
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
4-(cyclohexylcarbamoylamino)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide
CID 55652195
N-benzyl-4-[2-(cyclohexylcarbamoyl)hydrazinyl]-4-oxobutanamide
CID 2959299
2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetic acid
CID 121350347
benzyl 2-[[2-(decylcarbamoylamino)acetyl]amino]acetate
CID 71063307

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(cyclohexylcarbamoylamino)butanoylamino]acetate?
The IUPAC name of benzyl 2-[4-(cyclohexylcarbamoylamino)butanoylamino]acetate (CID 16614928) is benzyl 2-[4-(cyclohexylcarbamoylamino)butanoylamino]acetate.
What is the SMILES notation for benzyl 2-[4-(cyclohexylcarbamoylamino)butanoylamino]acetate?
The canonical SMILES for benzyl 2-[4-(cyclohexylcarbamoylamino)butanoylamino]acetate is O=C(CCCNC(=O)NC1CCCCC1)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[4-(cyclohexylcarbamoylamino)butanoylamino]acetate?
The InChIKey is KAHFTCXSOWUKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c24-18(22-14-19(25)27-15-16-8-3-1-4-9-16)12-7-13-21-20(26)23-17-10-5-2-6-11-17/h1,3-4,8-9,17H,2,5-7,10-15H2,(H,22,24)(H2,21,23,26).
What are the key properties of benzyl 2-[4-(cyclohexylcarbamoylamino)butanoylamino]acetate?
benzyl 2-[4-(cyclohexylcarbamoylamino)butanoylamino]acetate has a molecular weight of 375.47 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(cyclohexylcarbamoylamino)butanoylamino]acetate is sourced from PubChem (CID 16614928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).