benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate

C22H27N3O4 — CID 90665505

IUPACbenzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate
SMILESNC(=O)CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C22H27N3O4/c23-20(26)15-9-3-8-14-19(21(27)24-18-12-6-2-7-13-18)25-22(28)29-16-17-10-4-1-5-11-17/h1-2,4-7,10-13,19H,3,8-9,14-16H2,(H2,23,26)(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeySRANJUFKIHUEBG-IBGZPJMESA-N
MW397.48 g/mol
LogP3.36
Rot. Bonds11

About benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate

benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate (PubChem CID 90665505) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate
PubChem CID90665505
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Namebenzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate
SMILESNC(=O)CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C22H27N3O4/c23-20(26)15-9-3-8-14-19(21(27)24-18-12-6-2-7-13-18)25-22(28)29-16-17-10-4-1-5-11-17/h1-2,4-7,10-13,19H,3,8-9,14-16H2,(H2,23,26)(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeySRANJUFKIHUEBG-IBGZPJMESA-N
XLogP3.36
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.36
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

benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 126615842
3-[[(5S)-6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoylamino]propanoic acid
CID 121329551
benzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate
CID 24634676
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
benzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(phenylcarbamothioyl)hydrazinyl]pentan-2-yl]carbamate
CID 18276525
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 70792386
benzyl N-[(2S)-1-oxo-1-[4-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)anilino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 101243996
benzyl N-[(2S)-1-[4-(2-bromoacetyl)anilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 87207025
benzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate
CID 9369262
5-[[6-anilino-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-2,2,4,4-tetramethyl-5-sulfanylidenepentanoic acid
CID 144755210
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride
CID 18636016

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate (CID 90665505) is benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate is NC(=O)CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate?
The InChIKey is SRANJUFKIHUEBG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N3O4/c23-20(26)15-9-3-8-14-19(21(27)24-18-12-6-2-7-13-18)25-22(28)29-16-17-10-4-1-5-11-17/h1-2,4-7,10-13,19H,3,8-9,14-16H2,(H2,23,26)(H,24,27)(H,25,28)/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate?
benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate has a molecular weight of 397.48 g/mol, XLogP of 3.36, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate is sourced from PubChem (CID 90665505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).