benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate

C18H29N3O3 — CID 156743341

IUPACbenzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
SMILESCCCCNC(=O)C(N)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H29N3O3/c1-2-3-12-20-17(22)16(19)11-7-8-13-21-18(23)24-14-15-9-5-4-6-10-15/h4-6,9-10,16H,2-3,7-8,11-14,19H2,1H3,(H,20,22)(H,21,23)
InChIKeyNIHSKAFNSFDSEE-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.33
Rot. Bonds11

About benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate

benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate (PubChem CID 156743341) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
PubChem CID156743341
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Namebenzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
SMILESCCCCNC(=O)C(N)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H29N3O3/c1-2-3-12-20-17(22)16(19)11-7-8-13-21-18(23)24-14-15-9-5-4-6-10-15/h4-6,9-10,16H,2-3,7-8,11-14,19H2,1H3,(H,20,22)(H,21,23)
InChIKeyNIHSKAFNSFDSEE-UHFFFAOYSA-N
XLogP2.33
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.33
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

6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate
CID 70053554
benzyl N-[3-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propyl]-N-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]carbamate
CID 126626918
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 154988305
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
CID 21392364
benzyl N-(6-methylheptyl)carbamate
CID 59918495

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate (CID 156743341) is benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate is CCCCNC(=O)C(N)CCCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate?
The InChIKey is NIHSKAFNSFDSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-2-3-12-20-17(22)16(19)11-7-8-13-21-18(23)24-14-15-9-5-4-6-10-15/h4-6,9-10,16H,2-3,7-8,11-14,19H2,1H3,(H,20,22)(H,21,23).
What are the key properties of benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate?
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate has a molecular weight of 335.45 g/mol, XLogP of 2.33, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate is sourced from PubChem (CID 156743341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).