bis(tert-butyl (2S)-2-aminopropanoate);tert-butyl (2S)-2-[(4-nitrophenoxy)carbonylamino]propanoate;methane;methyl carbonochloridate

C31H55ClN4O12 — CID 158392648

IUPACbis(tert-butyl (2S)-2-aminopropanoate);tert-butyl (2S)-2-[(4-nitrophenoxy)carbonylamino]propanoate;methane;methyl carbonochloridate
SMILESC.COC(=O)Cl.C[C@H](N)C(=O)OC(C)(C)C.C[C@H](N)C(=O)OC(C)(C)C.C[C@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H18N2O6.2C7H15NO2.C2H3ClO2.CH4/c1-9(12(17)22-14(2,3)4)15-13(18)21-11-7-5-10(6-8-11)16(19)20;2*1-5(8)6(9)10-7(2,3)4;1-5-2(3)4;/h5-9H,1-4H3,(H,15,18);2*5H,8H2,1-4H3;1H3;1H4/t9-;2*5-;;/m000../s1
InChIKeyGXDRXFNIXOUVOX-NGPHTYQESA-N
MW711.25 g/mol
LogP5.39
Rot. Bonds6

About bis(tert-butyl (2S)-2-aminopropanoate);tert-butyl (2S)-2-[(4-nitrophenoxy)carbonylamino]propanoate;methane;methyl carbonochloridate

bis(tert-butyl (2S)-2-aminopropanoate);tert-butyl (2S)-2-[(4-nitrophenoxy)carbonylamino]propanoate;methane;methyl carbonochloridate (PubChem CID 158392648) has the molecular formula C31H55ClN4O12 and a molecular weight of 711.25 g/mol. Its IUPAC name is bis(tert-butyl (2S)-2-aminopropanoate);tert-butyl (2S)-2-[(4-nitrophenoxy)carbonylamino]propanoate;methane;methyl carbonochloridate.

Molecular Properties

Compound Namebis(tert-butyl (2S)-2-aminopropanoate);tert-butyl (2S)-2-[(4-nitrophenoxy)carbonylamino]propanoate;methane;methyl carbonochloridate
PubChem CID158392648
Molecular FormulaC31H55ClN4O12
Molecular Weight711.25 g/mol
Exact Mass710.35
IUPAC Namebis(tert-butyl (2S)-2-aminopropanoate);tert-butyl (2S)-2-[(4-nitrophenoxy)carbonylamino]propanoate;methane;methyl carbonochloridate
SMILESC.COC(=O)Cl.C[C@H](N)C(=O)OC(C)(C)C.C[C@H](N)C(=O)OC(C)(C)C.C[C@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H18N2O6.2C7H15NO2.C2H3ClO2.CH4/c1-9(12(17)22-14(2,3)4)15-13(18)21-11-7-5-10(6-8-11)16(19)20;2*1-5(8)6(9)10-7(2,3)4;1-5-2(3)4;/h5-9H,1-4H3,(H,15,18);2*5H,8H2,1-4H3;1H3;1H4/t9-;2*5-;;/m000../s1
InChIKeyGXDRXFNIXOUVOX-NGPHTYQESA-N
XLogP5.39
TPSA238.71 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.25
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(tert-butyl (2S)-2-aminopropanoate);tert-butyl (2S)-2-[(4-nitrophenoxy)carbonylamino]propanoate;methane;methyl carbonochloridate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
tert-butyl 2-(4-nitroanilino)propanoate
CID 58596136
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)carbonyloxypropanoate
CID 90193200
tert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate
CID 23370017
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid
CID 12508776
2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 142339580
(4-nitrophenyl) (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]propanoate
CID 131716970
CID 168904063
CID 168904063
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
(4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate
CID 133126627

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl (2S)-2-aminopropanoate);tert-butyl (2S)-2-[(4-nitrophenoxy)carbonylamino]propanoate;methane;methyl carbonochloridate?
The IUPAC name of bis(tert-butyl (2S)-2-aminopropanoate);tert-butyl (2S)-2-[(4-nitrophenoxy)carbonylamino]propanoate;methane;methyl carbonochloridate (CID 158392648) is bis(tert-butyl (2S)-2-aminopropanoate);tert-butyl (2S)-2-[(4-nitrophenoxy)carbonylamino]propanoate;methane;methyl carbonochloridate.
What is the SMILES notation for bis(tert-butyl (2S)-2-aminopropanoate);tert-butyl (2S)-2-[(4-nitrophenoxy)carbonylamino]propanoate;methane;methyl carbonochloridate?
The canonical SMILES for bis(tert-butyl (2S)-2-aminopropanoate);tert-butyl (2S)-2-[(4-nitrophenoxy)carbonylamino]propanoate;methane;methyl carbonochloridate is C.COC(=O)Cl.C[C@H](N)C(=O)OC(C)(C)C.C[C@H](N)C(=O)OC(C)(C)C.C[C@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C.
What is the InChIKey of bis(tert-butyl (2S)-2-aminopropanoate);tert-butyl (2S)-2-[(4-nitrophenoxy)carbonylamino]propanoate;methane;methyl carbonochloridate?
The InChIKey is GXDRXFNIXOUVOX-NGPHTYQESA-N. The full InChI is InChI=1S/C14H18N2O6.2C7H15NO2.C2H3ClO2.CH4/c1-9(12(17)22-14(2,3)4)15-13(18)21-11-7-5-10(6-8-11)16(19)20;2*1-5(8)6(9)10-7(2,3)4;1-5-2(3)4;/h5-9H,1-4H3,(H,15,18);2*5H,8H2,1-4H3;1H3;1H4/t9-;2*5-;;/m000../s1.
What are the key properties of bis(tert-butyl (2S)-2-aminopropanoate);tert-butyl (2S)-2-[(4-nitrophenoxy)carbonylamino]propanoate;methane;methyl carbonochloridate?
bis(tert-butyl (2S)-2-aminopropanoate);tert-butyl (2S)-2-[(4-nitrophenoxy)carbonylamino]propanoate;methane;methyl carbonochloridate has a molecular weight of 711.25 g/mol, XLogP of 5.39, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl (2S)-2-aminopropanoate);tert-butyl (2S)-2-[(4-nitrophenoxy)carbonylamino]propanoate;methane;methyl carbonochloridate is sourced from PubChem (CID 158392648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).