tert-butyl N-[6-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-6-oxohexyl]carbamate

C20H31N3O7 — CID 154444535

IUPACtert-butyl N-[6-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H31N3O7/c1-20(2,3)30-19(27)21-12-6-4-5-7-17(25)22-16(13-24)18(26)14-8-10-15(11-9-14)23(28)29/h8-11,16,18,24,26H,4-7,12-13H2,1-3H3,(H,21,27)(H,22,25)/t16-,18-/m1/s1
InChIKeyKVHFUUPCWPTQBS-SJLPKXTDSA-N
MW425.48 g/mol
LogP2.19
Rot. Bonds11

About tert-butyl N-[6-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-6-oxohexyl]carbamate

tert-butyl N-[6-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-6-oxohexyl]carbamate (PubChem CID 154444535) has the molecular formula C20H31N3O7 and a molecular weight of 425.48 g/mol. Its IUPAC name is tert-butyl N-[6-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-6-oxohexyl]carbamate
PubChem CID154444535
Molecular FormulaC20H31N3O7
Molecular Weight425.48 g/mol
Exact Mass425.22
IUPAC Nametert-butyl N-[6-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H31N3O7/c1-20(2,3)30-19(27)21-12-6-4-5-7-17(25)22-16(13-24)18(26)14-8-10-15(11-9-14)23(28)29/h8-11,16,18,24,26H,4-7,12-13H2,1-3H3,(H,21,27)(H,22,25)/t16-,18-/m1/s1
InChIKeyKVHFUUPCWPTQBS-SJLPKXTDSA-N
XLogP2.19
TPSA151.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate
CID 7025313
12-(ditert-butyl-chloro-phenyl-λ5-phosphanyl)-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide
CID 153372155
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-16-pyridin-1-ium-1-ylhexadecanamide bromide
CID 11685853
N-[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-pyridin-1-ium-1-yldodecanamide bromide
CID 11664006
tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
CID 9309121
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
[(2R,3R)-2-[(2-chloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] hexadecanoate
CID 98280363
[9-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-9-oxononyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium
CID 146269157
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-6-oxohexyl]carbamate (CID 154444535) is tert-butyl N-[6-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[6-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-6-oxohexyl]carbamate?
The InChIKey is KVHFUUPCWPTQBS-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H31N3O7/c1-20(2,3)30-19(27)21-12-6-4-5-7-17(25)22-16(13-24)18(26)14-8-10-15(11-9-14)23(28)29/h8-11,16,18,24,26H,4-7,12-13H2,1-3H3,(H,21,27)(H,22,25)/t16-,18-/m1/s1.
What are the key properties of tert-butyl N-[6-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-6-oxohexyl]carbamate?
tert-butyl N-[6-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 425.48 g/mol, XLogP of 2.19, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 154444535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).