tert-butyl N-[(2R)-5-[2-(dimethylamino)ethylamino]-1-(4-hydroxy-3-nitrophenyl)-4-methyl-5-oxopentan-2-yl]carbamate

C21H34N4O6 — CID 148830175

IUPACtert-butyl N-[(2R)-5-[2-(dimethylamino)ethylamino]-1-(4-hydroxy-3-nitrophenyl)-4-methyl-5-oxopentan-2-yl]carbamate
SMILESCC(C[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)OC(C)(C)C)C(=O)NCCN(C)C
InChIInChI=1S/C21H34N4O6/c1-14(19(27)22-9-10-24(5)6)11-16(23-20(28)31-21(2,3)4)12-15-7-8-18(26)17(13-15)25(29)30/h7-8,13-14,16,26H,9-12H2,1-6H3,(H,22,27)(H,23,28)/t14?,16-/m1/s1
InChIKeyOTNFVQMFNISKAN-BZSJEYESSA-N
MW438.53 g/mol
LogP2.44
Rot. Bonds10

About tert-butyl N-[(2R)-5-[2-(dimethylamino)ethylamino]-1-(4-hydroxy-3-nitrophenyl)-4-methyl-5-oxopentan-2-yl]carbamate

tert-butyl N-[(2R)-5-[2-(dimethylamino)ethylamino]-1-(4-hydroxy-3-nitrophenyl)-4-methyl-5-oxopentan-2-yl]carbamate (PubChem CID 148830175) has the molecular formula C21H34N4O6 and a molecular weight of 438.53 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-[2-(dimethylamino)ethylamino]-1-(4-hydroxy-3-nitrophenyl)-4-methyl-5-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-5-[2-(dimethylamino)ethylamino]-1-(4-hydroxy-3-nitrophenyl)-4-methyl-5-oxopentan-2-yl]carbamate
PubChem CID148830175
Molecular FormulaC21H34N4O6
Molecular Weight438.53 g/mol
Exact Mass438.25
IUPAC Nametert-butyl N-[(2R)-5-[2-(dimethylamino)ethylamino]-1-(4-hydroxy-3-nitrophenyl)-4-methyl-5-oxopentan-2-yl]carbamate
SMILESCC(C[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)OC(C)(C)C)C(=O)NCCN(C)C
InChIInChI=1S/C21H34N4O6/c1-14(19(27)22-9-10-24(5)6)11-16(23-20(28)31-21(2,3)4)12-15-7-8-18(26)17(13-15)25(29)30/h7-8,13-14,16,26H,9-12H2,1-6H3,(H,22,27)(H,23,28)/t14?,16-/m1/s1
InChIKeyOTNFVQMFNISKAN-BZSJEYESSA-N
XLogP2.44
TPSA134.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571770
benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 20583072
tert-butyl (4R)-5-[3-(2-aminopropanoylamino)-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135352913
(2S)-2-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 164680591
methyl (2R,5S)-2-benzyl-6-(4-hydroxy-3-nitrophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 160779487
5-[3-[2-(2-aminopropanoylamino)propanoylamino]-4-hydroxyphenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 174983900
tert-butyl (4R)-5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135352945
5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 123323847
tert-butyl 2-(4-hydroxy-3-nitrophenyl)acetate
CID 19751054
(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 69143732
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-4-(trifluoromethylsulfonyl)phenyl]propanoate
CID 67807639

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-5-[2-(dimethylamino)ethylamino]-1-(4-hydroxy-3-nitrophenyl)-4-methyl-5-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-5-[2-(dimethylamino)ethylamino]-1-(4-hydroxy-3-nitrophenyl)-4-methyl-5-oxopentan-2-yl]carbamate (CID 148830175) is tert-butyl N-[(2R)-5-[2-(dimethylamino)ethylamino]-1-(4-hydroxy-3-nitrophenyl)-4-methyl-5-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-5-[2-(dimethylamino)ethylamino]-1-(4-hydroxy-3-nitrophenyl)-4-methyl-5-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-5-[2-(dimethylamino)ethylamino]-1-(4-hydroxy-3-nitrophenyl)-4-methyl-5-oxopentan-2-yl]carbamate is CC(C[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)OC(C)(C)C)C(=O)NCCN(C)C.
What is the InChIKey of tert-butyl N-[(2R)-5-[2-(dimethylamino)ethylamino]-1-(4-hydroxy-3-nitrophenyl)-4-methyl-5-oxopentan-2-yl]carbamate?
The InChIKey is OTNFVQMFNISKAN-BZSJEYESSA-N. The full InChI is InChI=1S/C21H34N4O6/c1-14(19(27)22-9-10-24(5)6)11-16(23-20(28)31-21(2,3)4)12-15-7-8-18(26)17(13-15)25(29)30/h7-8,13-14,16,26H,9-12H2,1-6H3,(H,22,27)(H,23,28)/t14?,16-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-5-[2-(dimethylamino)ethylamino]-1-(4-hydroxy-3-nitrophenyl)-4-methyl-5-oxopentan-2-yl]carbamate?
tert-butyl N-[(2R)-5-[2-(dimethylamino)ethylamino]-1-(4-hydroxy-3-nitrophenyl)-4-methyl-5-oxopentan-2-yl]carbamate has a molecular weight of 438.53 g/mol, XLogP of 2.44, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-5-[2-(dimethylamino)ethylamino]-1-(4-hydroxy-3-nitrophenyl)-4-methyl-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 148830175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).