(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid

C14H18N2O9S — CID 12508776

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CS(=O)(=O)O)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O9S/c1-14(2,3)25-13(18)15-11(8-26(21,22)23)12(17)24-10-6-4-9(5-7-10)16(19)20/h4-7,11H,8H2,1-3H3,(H,15,18)(H,21,22,23)/t11-/m0/s1
InChIKeyBMPISBAVIZBOQN-NSHDSACASA-N
MW390.37 g/mol
LogP1.28
Rot. Bonds6

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid (PubChem CID 12508776) has the molecular formula C14H18N2O9S and a molecular weight of 390.37 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid
PubChem CID12508776
Molecular FormulaC14H18N2O9S
Molecular Weight390.37 g/mol
Exact Mass390.07
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CS(=O)(=O)O)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O9S/c1-14(2,3)25-13(18)15-11(8-26(21,22)23)12(17)24-10-6-4-9(5-7-10)16(19)20/h4-7,11H,8H2,1-3H3,(H,15,18)(H,21,22,23)/t11-/m0/s1
InChIKeyBMPISBAVIZBOQN-NSHDSACASA-N
XLogP1.28
TPSA162.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)carbonyloxypropanoate
CID 90193200
(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid
CID 12872547
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 142339580
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
(4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate
CID 133126627
(4-nitrophenyl) (2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 56678909
4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate
CID 86651439
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate
CID 118357131

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid (CID 12508776) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid is CC(C)(C)OC(=O)N[C@@H](CS(=O)(=O)O)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid?
The InChIKey is BMPISBAVIZBOQN-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O9S/c1-14(2,3)25-13(18)15-11(8-26(21,22)23)12(17)24-10-6-4-9(5-7-10)16(19)20/h4-7,11H,8H2,1-3H3,(H,15,18)(H,21,22,23)/t11-/m0/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid has a molecular weight of 390.37 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 12508776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).