benzyl (3R,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)heptanoate

C21H32N2O6 — CID 71546640

IUPACbenzyl (3R,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)heptanoate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H](CC(=O)OCc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C21H32N2O6/c1-15(2)11-18(22-20(25)29-21(3,4)5)17(13-23(26)27)12-19(24)28-14-16-9-7-6-8-10-16/h6-10,15,17-18H,11-14H2,1-5H3,(H,22,25)/t17-,18+/m1/s1
InChIKeyFFSOYDSELOARQN-MSOLQXFVSA-N
MW408.50 g/mol
LogP3.95
Rot. Bonds10

About benzyl (3R,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)heptanoate

benzyl (3R,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)heptanoate (PubChem CID 71546640) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is benzyl (3R,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)heptanoate.

Molecular Properties

Compound Namebenzyl (3R,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)heptanoate
PubChem CID71546640
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Namebenzyl (3R,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)heptanoate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H](CC(=O)OCc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C21H32N2O6/c1-15(2)11-18(22-20(25)29-21(3,4)5)17(13-23(26)27)12-19(24)28-14-16-9-7-6-8-10-16/h6-10,15,17-18H,11-14H2,1-5H3,(H,22,25)/t17-,18+/m1/s1
InChIKeyFFSOYDSELOARQN-MSOLQXFVSA-N
XLogP3.95
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate
CID 71546488
ethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate
CID 71546793
2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 4712524
benzyl (3R)-4-amino-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
CID 70618534
tert-butyl N-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]carbamate
CID 86755418
2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
CID 140843249
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70496555
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 138971516
methanesulfonate;trimethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]azanium
CID 86641208
6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)heptanoate?
The IUPAC name of benzyl (3R,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)heptanoate (CID 71546640) is benzyl (3R,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)heptanoate.
What is the SMILES notation for benzyl (3R,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)heptanoate?
The canonical SMILES for benzyl (3R,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)heptanoate is CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H](CC(=O)OCc1ccccc1)C[N+](=O)[O-].
What is the InChIKey of benzyl (3R,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)heptanoate?
The InChIKey is FFSOYDSELOARQN-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H32N2O6/c1-15(2)11-18(22-20(25)29-21(3,4)5)17(13-23(26)27)12-19(24)28-14-16-9-7-6-8-10-16/h6-10,15,17-18H,11-14H2,1-5H3,(H,22,25)/t17-,18+/m1/s1.
What are the key properties of benzyl (3R,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)heptanoate?
benzyl (3R,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)heptanoate has a molecular weight of 408.50 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)heptanoate is sourced from PubChem (CID 71546640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).