ethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate

C19H28N2O6 — CID 71546793

IUPACethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate
SMILESCCOC(=O)C[C@@H](C[N+](=O)[O-])[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O6/c1-5-26-17(22)12-15(13-21(24)25)16(11-14-9-7-6-8-10-14)20-18(23)27-19(2,3)4/h6-10,15-16H,5,11-13H2,1-4H3,(H,20,23)/t15-,16-/m0/s1
InChIKeyLHMOUUCWEMVJLB-HOTGVXAUSA-N
MW380.44 g/mol
LogP2.97
Rot. Bonds9

About ethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate

ethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate (PubChem CID 71546793) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is ethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate
PubChem CID71546793
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Nameethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate
SMILESCCOC(=O)C[C@@H](C[N+](=O)[O-])[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O6/c1-5-26-17(22)12-15(13-21(24)25)16(11-14-9-7-6-8-10-14)20-18(23)27-19(2,3)4/h6-10,15-16H,5,11-13H2,1-4H3,(H,20,23)/t15-,16-/m0/s1
InChIKeyLHMOUUCWEMVJLB-HOTGVXAUSA-N
XLogP2.97
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.97
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
benzyl (3R,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)heptanoate
CID 71546640
tert-butyl N-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]carbamate
CID 86755418
ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate
CID 11071063
ethyl (3R,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)hexanoate
CID 71546484
ethyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 11419586
ethyl 3-[2-hydroxyethyl-(2-nitrophenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 162411572
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
ethyl 2-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 138963679
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
ethyl (E,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-3-enoate
CID 11290535
ethyl (3R,4S)-5-methyl-4-[[(3R,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)hexanoyl]amino]-3-(nitromethyl)hexanoate
CID 71546942

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate?
The IUPAC name of ethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate (CID 71546793) is ethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate.
What is the SMILES notation for ethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate?
The canonical SMILES for ethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate is CCOC(=O)C[C@@H](C[N+](=O)[O-])[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate?
The InChIKey is LHMOUUCWEMVJLB-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H28N2O6/c1-5-26-17(22)12-15(13-21(24)25)16(11-14-9-7-6-8-10-14)20-18(23)27-19(2,3)4/h6-10,15-16H,5,11-13H2,1-4H3,(H,20,23)/t15-,16-/m0/s1.
What are the key properties of ethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate?
ethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate has a molecular weight of 380.44 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate is sourced from PubChem (CID 71546793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).