benzyl N-[(2S)-5-amino-1-[2-(4-methylphenoxy)ethylamino]-1,5-dioxopentan-2-yl]carbamate

C22H27N3O5 — CID 55936544

IUPACbenzyl N-[(2S)-5-amino-1-[2-(4-methylphenoxy)ethylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCc1ccc(OCCNC(=O)[C@H](CCC(N)=O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H27N3O5/c1-16-7-9-18(10-8-16)29-14-13-24-21(27)19(11-12-20(23)26)25-22(28)30-15-17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3,(H2,23,26)(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyVICMOPPDDXDVCW-IBGZPJMESA-N
MW413.47 g/mol
LogP2.05
Rot. Bonds11

About benzyl N-[(2S)-5-amino-1-[2-(4-methylphenoxy)ethylamino]-1,5-dioxopentan-2-yl]carbamate

benzyl N-[(2S)-5-amino-1-[2-(4-methylphenoxy)ethylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 55936544) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is benzyl N-[(2S)-5-amino-1-[2-(4-methylphenoxy)ethylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-5-amino-1-[2-(4-methylphenoxy)ethylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID55936544
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Namebenzyl N-[(2S)-5-amino-1-[2-(4-methylphenoxy)ethylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCc1ccc(OCCNC(=O)[C@H](CCC(N)=O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H27N3O5/c1-16-7-9-18(10-8-16)29-14-13-24-21(27)19(11-12-20(23)26)25-22(28)30-15-17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3,(H2,23,26)(H,24,27)(H,25,28)/t19-/m0/s1
InChIKeyVICMOPPDDXDVCW-IBGZPJMESA-N
XLogP2.05
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]carbamate
CID 2973242
2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 67799851
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
methyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 14127737
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
benzyl N-[(2S)-5-amino-1-[(2-azido-2-oxoethyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 175701089
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
phenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 7658599
benzyl N-[5-amino-1-[[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 163485314
5-amino-2-[3-(4-methylphenoxy)propanoylamino]-5-oxopentanoic acid
CID 108789938
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 72698608

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-amino-1-[2-(4-methylphenoxy)ethylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-5-amino-1-[2-(4-methylphenoxy)ethylamino]-1,5-dioxopentan-2-yl]carbamate (CID 55936544) is benzyl N-[(2S)-5-amino-1-[2-(4-methylphenoxy)ethylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-5-amino-1-[2-(4-methylphenoxy)ethylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-5-amino-1-[2-(4-methylphenoxy)ethylamino]-1,5-dioxopentan-2-yl]carbamate is Cc1ccc(OCCNC(=O)[C@H](CCC(N)=O)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2S)-5-amino-1-[2-(4-methylphenoxy)ethylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is VICMOPPDDXDVCW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N3O5/c1-16-7-9-18(10-8-16)29-14-13-24-21(27)19(11-12-20(23)26)25-22(28)30-15-17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3,(H2,23,26)(H,24,27)(H,25,28)/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-5-amino-1-[2-(4-methylphenoxy)ethylamino]-1,5-dioxopentan-2-yl]carbamate?
benzyl N-[(2S)-5-amino-1-[2-(4-methylphenoxy)ethylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 413.47 g/mol, XLogP of 2.05, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-5-amino-1-[2-(4-methylphenoxy)ethylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 55936544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).