(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid

C16H20N2O6 — CID 71501169

IUPAC(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C16H20N2O6/c1-16(2,3)24-15(21)17-13(14(19)20)6-4-5-11-7-9-12(10-8-11)18(22)23/h4-5,7-10,13H,6H2,1-3H3,(H,17,21)(H,19,20)/b5-4+/t13-/m0/s1
InChIKeyJAYMZFYKFCIQCK-IHVVCDCBSA-N
MW336.34 g/mol
LogP2.98
Rot. Bonds6

About (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid

(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid (PubChem CID 71501169) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid.

Molecular Properties

Compound Name(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid
PubChem CID71501169
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C16H20N2O6/c1-16(2,3)24-15(21)17-13(14(19)20)6-4-5-11-7-9-12(10-8-11)18(22)23/h4-5,7-10,13H,6H2,1-3H3,(H,17,21)(H,19,20)/b5-4+/t13-/m0/s1
InChIKeyJAYMZFYKFCIQCK-IHVVCDCBSA-N
XLogP2.98
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate
CID 7009100
2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhepta-4,6-dienoic acid
CID 78088559
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid
CID 123282523
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
(2S)-3-(5-formyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87571962
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]acetic acid
CID 45034966
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
carbon dioxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid
CID 161305895
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid?
The IUPAC name of (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid (CID 71501169) is (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid.
What is the SMILES notation for (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid?
The canonical SMILES for (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid is CC(C)(C)OC(=O)N[C@@H](C/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid?
The InChIKey is JAYMZFYKFCIQCK-IHVVCDCBSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-16(2,3)24-15(21)17-13(14(19)20)6-4-5-11-7-9-12(10-8-11)18(22)23/h4-5,7-10,13H,6H2,1-3H3,(H,17,21)(H,19,20)/b5-4+/t13-/m0/s1.
What are the key properties of (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid?
(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid has a molecular weight of 336.34 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid is sourced from PubChem (CID 71501169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).