tert-butyl N-[3-[hydroxy(2H-tetrazol-5-yl)methyl]phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C19H27N7O5 — CID 67373814

IUPACtert-butyl N-[3-[hydroxy(2H-tetrazol-5-yl)methyl]phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)N(C(=O)OC(C)(C)C)c1cccc(C(O)c2nn[nH]n2)c1
InChIInChI=1S/C19H27N7O5/c1-18(2,3)30-16(28)21-15(20)26(17(29)31-19(4,5)6)12-9-7-8-11(10-12)13(27)14-22-24-25-23-14/h7-10,13,27H,1-6H3,(H2,20,21,28)(H,22,23,24,25)
InChIKeyPJJZCNCNCWQGIT-UHFFFAOYSA-N
MW433.47 g/mol
LogP2.27
Rot. Bonds3

About tert-butyl N-[3-[hydroxy(2H-tetrazol-5-yl)methyl]phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[3-[hydroxy(2H-tetrazol-5-yl)methyl]phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 67373814) has the molecular formula C19H27N7O5 and a molecular weight of 433.47 g/mol. Its IUPAC name is tert-butyl N-[3-[hydroxy(2H-tetrazol-5-yl)methyl]phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[hydroxy(2H-tetrazol-5-yl)methyl]phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID67373814
Molecular FormulaC19H27N7O5
Molecular Weight433.47 g/mol
Exact Mass433.21
IUPAC Nametert-butyl N-[3-[hydroxy(2H-tetrazol-5-yl)methyl]phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)N(C(=O)OC(C)(C)C)c1cccc(C(O)c2nn[nH]n2)c1
InChIInChI=1S/C19H27N7O5/c1-18(2,3)30-16(28)21-15(20)26(17(29)31-19(4,5)6)12-9-7-8-11(10-12)13(27)14-22-24-25-23-14/h7-10,13,27H,1-6H3,(H2,20,21,28)(H,22,23,24,25)
InChIKeyPJJZCNCNCWQGIT-UHFFFAOYSA-N
XLogP2.27
TPSA168.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(1-amino-2-methylpropyl)-[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]-2-oxoethoxy]phosphinic acid
CID 90820712
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 90688542
tert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 68781592
tert-butyl N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
CID 25185789
tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 57187830
tert-butyl N-tert-butyl-N-[2-[1-(2H-tetrazol-5-yl)ethylamino]ethyl]carbamate
CID 107445532
tert-butyl N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)carbamate
CID 136636343
tert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 10947006
tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate
CID 70671905
2-phenyl-2-(2H-tetrazol-5-yl)acetic acid
CID 54210664
3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
CID 44890914
1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethanesulfinic acid
CID 68585601

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[hydroxy(2H-tetrazol-5-yl)methyl]phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[3-[hydroxy(2H-tetrazol-5-yl)methyl]phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 67373814) is tert-butyl N-[3-[hydroxy(2H-tetrazol-5-yl)methyl]phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[hydroxy(2H-tetrazol-5-yl)methyl]phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[hydroxy(2H-tetrazol-5-yl)methyl]phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)N=C(N)N(C(=O)OC(C)(C)C)c1cccc(C(O)c2nn[nH]n2)c1.
What is the InChIKey of tert-butyl N-[3-[hydroxy(2H-tetrazol-5-yl)methyl]phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is PJJZCNCNCWQGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O5/c1-18(2,3)30-16(28)21-15(20)26(17(29)31-19(4,5)6)12-9-7-8-11(10-12)13(27)14-22-24-25-23-14/h7-10,13,27H,1-6H3,(H2,20,21,28)(H,22,23,24,25).
What are the key properties of tert-butyl N-[3-[hydroxy(2H-tetrazol-5-yl)methyl]phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[3-[hydroxy(2H-tetrazol-5-yl)methyl]phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 433.47 g/mol, XLogP of 2.27, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[hydroxy(2H-tetrazol-5-yl)methyl]phenyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 67373814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).