methyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate

C14H16N2O7S — CID 10665934

IUPACmethyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate
SMILESC#CCN([C@@H](C(=O)OC)[C@@H](C)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O7S/c1-4-9-15(13(10(2)17)14(18)23-3)24(21,22)12-8-6-5-7-11(12)16(19)20/h1,5-8,10,13,17H,9H2,2-3H3/t10-,13-/m1/s1
InChIKeyDEVNTZSBIDTCHZ-ZWNOBZJWSA-N
MW356.36 g/mol
LogP0.14
Rot. Bonds7

About methyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate

methyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate (PubChem CID 10665934) has the molecular formula C14H16N2O7S and a molecular weight of 356.36 g/mol. Its IUPAC name is methyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate
PubChem CID10665934
Molecular FormulaC14H16N2O7S
Molecular Weight356.36 g/mol
Exact Mass356.07
IUPAC Namemethyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate
SMILESC#CCN([C@@H](C(=O)OC)[C@@H](C)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O7S/c1-4-9-15(13(10(2)17)14(18)23-3)24(21,22)12-8-6-5-7-11(12)16(19)20/h1,5-8,10,13,17H,9H2,2-3H3/t10-,13-/m1/s1
InChIKeyDEVNTZSBIDTCHZ-ZWNOBZJWSA-N
XLogP0.14
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 20791936
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 59537074
methyl 2-[2-[amino-(2-nitrophenyl)sulfonylamino]butanoylamino]propanoate
CID 142888674
(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 10500709
N-(2-cyanoethyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2053747
methyl (2S)-2-[methyl-(2-nitrophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 177407152
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
2-nitro-N-(oxiran-2-ylmethyl)-N-prop-2-ynylbenzenesulfonamide
CID 16757129
methyl (2S)-2-[3-methylidenehexyl-(2-nitrophenyl)sulfonylamino]pent-4-enoate
CID 86631214
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
tert-butyl (2S)-2-[[(2S)-2-[4-bromobutyl-(2-nitrophenyl)sulfonylamino]propanoyl]oxyamino]propanoate
CID 59537069

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate?
The IUPAC name of methyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate (CID 10665934) is methyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate.
What is the SMILES notation for methyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate?
The canonical SMILES for methyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate is C#CCN([C@@H](C(=O)OC)[C@@H](C)O)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate?
The InChIKey is DEVNTZSBIDTCHZ-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H16N2O7S/c1-4-9-15(13(10(2)17)14(18)23-3)24(21,22)12-8-6-5-7-11(12)16(19)20/h1,5-8,10,13,17H,9H2,2-3H3/t10-,13-/m1/s1.
What are the key properties of methyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate?
methyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate has a molecular weight of 356.36 g/mol, XLogP of 0.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate is sourced from PubChem (CID 10665934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).