tert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate

C19H29N5O4 — CID 151486331

IUPACtert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate
SMILESCC(CCCCNC(=O)OCc1ccc(N=[N+]=[N-])cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H29N5O4/c1-14(22-18(26)28-19(2,3)4)7-5-6-12-21-17(25)27-13-15-8-10-16(11-9-15)23-24-20/h8-11,14H,5-7,12-13H2,1-4H3,(H,21,25)(H,22,26)
InChIKeyPNNNIRAVFKBFCN-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.94
Rot. Bonds9

About tert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate

tert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate (PubChem CID 151486331) has the molecular formula C19H29N5O4 and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate
PubChem CID151486331
Molecular FormulaC19H29N5O4
Molecular Weight391.47 g/mol
Exact Mass391.22
IUPAC Nametert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate
SMILESCC(CCCCNC(=O)OCc1ccc(N=[N+]=[N-])cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H29N5O4/c1-14(22-18(26)28-19(2,3)4)7-5-6-12-21-17(25)27-13-15-8-10-16(11-9-15)23-24-20/h8-11,14H,5-7,12-13H2,1-4H3,(H,21,25)(H,22,26)
InChIKeyPNNNIRAVFKBFCN-UHFFFAOYSA-N
XLogP4.94
TPSA125.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
CID 122605093
(2R)-3-[(4-azidophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 132942303
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2,2-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxymethyl]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 122215981
benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 165473241
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 175819013
benzyl N-[(5S,6S)-6,7-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]carbamate
CID 10548778
(3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid
CID 18607807
(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid
CID 11329087
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
2-[(4-azidophenyl)methoxycarbonylamino]-2-methylpropanoic acid
CID 135300649

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate (CID 151486331) is tert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate is CC(CCCCNC(=O)OCc1ccc(N=[N+]=[N-])cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate?
The InChIKey is PNNNIRAVFKBFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O4/c1-14(22-18(26)28-19(2,3)4)7-5-6-12-21-17(25)27-13-15-8-10-16(11-9-15)23-24-20/h8-11,14H,5-7,12-13H2,1-4H3,(H,21,25)(H,22,26).
What are the key properties of tert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate?
tert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate has a molecular weight of 391.47 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate is sourced from PubChem (CID 151486331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).