propan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate

C13H17IN2O6S — CID 139801315

IUPACpropan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate
SMILESCC(C)OC(=O)[C@H](CCI)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17IN2O6S/c1-9(2)22-13(17)10(7-8-14)15-23(20,21)12-6-4-3-5-11(12)16(18)19/h3-6,9-10,15H,7-8H2,1-2H3/t10-/m0/s1
InChIKeyBJNPNMOSUPUYGX-JTQLQIEISA-N
MW456.26 g/mol
LogP2.02
Rot. Bonds8

About propan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate

propan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate (PubChem CID 139801315) has the molecular formula C13H17IN2O6S and a molecular weight of 456.26 g/mol. Its IUPAC name is propan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate
PubChem CID139801315
Molecular FormulaC13H17IN2O6S
Molecular Weight456.26 g/mol
Exact Mass455.99
IUPAC Namepropan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate
SMILESCC(C)OC(=O)[C@H](CCI)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17IN2O6S/c1-9(2)22-13(17)10(7-8-14)15-23(20,21)12-6-4-3-5-11(12)16(18)19/h3-6,9-10,15H,7-8H2,1-2H3/t10-/m0/s1
InChIKeyBJNPNMOSUPUYGX-JTQLQIEISA-N
XLogP2.02
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569
ethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate
CID 59493498
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
(2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid
CID 53474586
N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047
propan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139765023
(2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid
CID 67542806
2-nitro-N-[(2R,3R)-3-[(2-nitrophenyl)sulfonylamino]-4-oxohexan-2-yl]benzenesulfonamide
CID 177433554
propan-2-yl 2,5-bis[(2-nitrophenyl)sulfonyloxy]pentanoate
CID 22111706

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate?
The IUPAC name of propan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate (CID 139801315) is propan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate.
What is the SMILES notation for propan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate?
The canonical SMILES for propan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate is CC(C)OC(=O)[C@H](CCI)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate?
The InChIKey is BJNPNMOSUPUYGX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17IN2O6S/c1-9(2)22-13(17)10(7-8-14)15-23(20,21)12-6-4-3-5-11(12)16(18)19/h3-6,9-10,15H,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of propan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate?
propan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate has a molecular weight of 456.26 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-4-iodo-2-[(2-nitrophenyl)sulfonylamino]butanoate is sourced from PubChem (CID 139801315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).