methyl 2-[2-[amino-(2-nitrophenyl)sulfonylamino]butanoylamino]propanoate

C14H20N4O7S — CID 142888674

IUPACmethyl 2-[2-[amino-(2-nitrophenyl)sulfonylamino]butanoylamino]propanoate
SMILESCCC(C(=O)NC(C)C(=O)OC)N(N)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O7S/c1-4-10(13(19)16-9(2)14(20)25-3)17(15)26(23,24)12-8-6-5-7-11(12)18(21)22/h5-10H,4,15H2,1-3H3,(H,16,19)
InChIKeyHSHFVCWQUMZGTR-UHFFFAOYSA-N
MW388.40 g/mol
LogP-0.08
Rot. Bonds8

About methyl 2-[2-[amino-(2-nitrophenyl)sulfonylamino]butanoylamino]propanoate

methyl 2-[2-[amino-(2-nitrophenyl)sulfonylamino]butanoylamino]propanoate (PubChem CID 142888674) has the molecular formula C14H20N4O7S and a molecular weight of 388.40 g/mol. Its IUPAC name is methyl 2-[2-[amino-(2-nitrophenyl)sulfonylamino]butanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-[amino-(2-nitrophenyl)sulfonylamino]butanoylamino]propanoate
PubChem CID142888674
Molecular FormulaC14H20N4O7S
Molecular Weight388.40 g/mol
Exact Mass388.11
IUPAC Namemethyl 2-[2-[amino-(2-nitrophenyl)sulfonylamino]butanoylamino]propanoate
SMILESCCC(C(=O)NC(C)C(=O)OC)N(N)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O7S/c1-4-10(13(19)16-9(2)14(20)25-3)17(15)26(23,24)12-8-6-5-7-11(12)18(21)22/h5-10H,4,15H2,1-3H3,(H,16,19)
InChIKeyHSHFVCWQUMZGTR-UHFFFAOYSA-N
XLogP-0.08
TPSA161.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 20791936
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
methyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate
CID 10665934
N-(2-methoxyethyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]acetamide
CID 38253533
3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid
CID 59620493
methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate
CID 60637868
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 59537074
methyl (2S)-2-[methyl-(2-nitrophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 177407152
N-[(2R)-butan-2-yl]-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 40631968
methyl (2S)-2-[3-methylidenehexyl-(2-nitrophenyl)sulfonylamino]pent-4-enoate
CID 86631214

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[amino-(2-nitrophenyl)sulfonylamino]butanoylamino]propanoate?
The IUPAC name of methyl 2-[2-[amino-(2-nitrophenyl)sulfonylamino]butanoylamino]propanoate (CID 142888674) is methyl 2-[2-[amino-(2-nitrophenyl)sulfonylamino]butanoylamino]propanoate.
What is the SMILES notation for methyl 2-[2-[amino-(2-nitrophenyl)sulfonylamino]butanoylamino]propanoate?
The canonical SMILES for methyl 2-[2-[amino-(2-nitrophenyl)sulfonylamino]butanoylamino]propanoate is CCC(C(=O)NC(C)C(=O)OC)N(N)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[2-[amino-(2-nitrophenyl)sulfonylamino]butanoylamino]propanoate?
The InChIKey is HSHFVCWQUMZGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O7S/c1-4-10(13(19)16-9(2)14(20)25-3)17(15)26(23,24)12-8-6-5-7-11(12)18(21)22/h5-10H,4,15H2,1-3H3,(H,16,19).
What are the key properties of methyl 2-[2-[amino-(2-nitrophenyl)sulfonylamino]butanoylamino]propanoate?
methyl 2-[2-[amino-(2-nitrophenyl)sulfonylamino]butanoylamino]propanoate has a molecular weight of 388.40 g/mol, XLogP of -0.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[amino-(2-nitrophenyl)sulfonylamino]butanoylamino]propanoate is sourced from PubChem (CID 142888674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).