benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate

C15H22N2O4 — CID 78896816

IUPACbenzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
SMILESCC(CO)NC(=O)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C15H22N2O4/c1-12(10-18)17-14(19)8-5-9-16-15(20)21-11-13-6-3-2-4-7-13/h2-4,6-7,12,18H,5,8-11H2,1H3,(H,16,20)(H,17,19)
InChIKeyYYBDAEOJWRJYOW-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.19
Rot. Bonds8

About benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate

benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate (PubChem CID 78896816) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
PubChem CID78896816
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namebenzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
SMILESCC(CO)NC(=O)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C15H22N2O4/c1-12(10-18)17-14(19)8-5-9-16-15(20)21-11-13-6-3-2-4-7-13/h2-4,6-7,12,18H,5,8-11H2,1H3,(H,16,20)(H,17,19)
InChIKeyYYBDAEOJWRJYOW-UHFFFAOYSA-N
XLogP1.19
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.19
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

(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[8-(phenylmethoxycarbonylamino)octanoylamino]butanoyl]amino]propanoic acid
CID 46930349
benzyl N-[6-hydroxy-5-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]hexyl]carbamate
CID 5064008
benzyl N-[4-oxo-4-[[phenyl(pyridin-4-yl)methyl]amino]butyl]carbamate
CID 44765105
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[4-(1,1-diphenylethylamino)-4-oxobutyl]carbamate
CID 56522555
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
benzyl N-(6-methylheptyl)carbamate
CID 59918495
benzyl N-(5-diazo-4-oxopentyl)carbamate
CID 85177613
6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid
CID 67831339
[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-6-(phenylmethoxycarbonylamino)hexyl] pent-4-enoate
CID 6605639
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate (CID 78896816) is benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate is CC(CO)NC(=O)CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate?
The InChIKey is YYBDAEOJWRJYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-12(10-18)17-14(19)8-5-9-16-15(20)21-11-13-6-3-2-4-7-13/h2-4,6-7,12,18H,5,8-11H2,1H3,(H,16,20)(H,17,19).
What are the key properties of benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate?
benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate has a molecular weight of 294.35 g/mol, XLogP of 1.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate is sourced from PubChem (CID 78896816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).