benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C20H31N3O5 — CID 57130823

IUPACbenzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCNC(=O)[C@H](CCCCN)N(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O5/c1-20(2,3)28-19(26)23(16(17(24)22-4)12-8-9-13-21)18(25)27-14-15-10-6-5-7-11-15/h5-7,10-11,16H,8-9,12-14,21H2,1-4H3,(H,22,24)/t16-/m0/s1
InChIKeyFAQJACUVHIHYEH-INIZCTEOSA-N
MW393.48 g/mol
LogP2.80
Rot. Bonds8

About benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 57130823) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID57130823
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Namebenzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCNC(=O)[C@H](CCCCN)N(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O5/c1-20(2,3)28-19(26)23(16(17(24)22-4)12-8-9-13-21)18(25)27-14-15-10-6-5-7-11-15/h5-7,10-11,16H,8-9,12-14,21H2,1-4H3,(H,22,24)/t16-/m0/s1
InChIKeyFAQJACUVHIHYEH-INIZCTEOSA-N
XLogP2.80
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 21074486
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-phenylmethoxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 70432620
(2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid
CID 154345097
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-5-oxopentanoate
CID 10788315
[(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid
CID 142727531
benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate
CID 67506291
methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate
CID 134837645
(4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 141142502
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 58890811

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 57130823) is benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CNC(=O)[C@H](CCCCN)N(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is FAQJACUVHIHYEH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-20(2,3)28-19(26)23(16(17(24)22-4)12-8-9-13-21)18(25)27-14-15-10-6-5-7-11-15/h5-7,10-11,16H,8-9,12-14,21H2,1-4H3,(H,22,24)/t16-/m0/s1.
What are the key properties of benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 393.48 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 57130823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).