methyl (2S)-2-[cyclohexyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoate

C17H24N2O6S — CID 20613015

IUPACmethyl (2S)-2-[cyclohexyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)N(C1CCCCC1)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24N2O6S/c1-13(17(20)25-2)18(15-6-4-3-5-7-15)26(23,24)12-14-8-10-16(11-9-14)19(21)22/h8-11,13,15H,3-7,12H2,1-2H3/t13-/m0/s1
InChIKeyKEKCZZHGCUQXNB-ZDUSSCGKSA-N
MW384.45 g/mol
LogP2.62
Rot. Bonds7

About methyl (2S)-2-[cyclohexyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoate

methyl (2S)-2-[cyclohexyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoate (PubChem CID 20613015) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is methyl (2S)-2-[cyclohexyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[cyclohexyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoate
PubChem CID20613015
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Namemethyl (2S)-2-[cyclohexyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)N(C1CCCCC1)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24N2O6S/c1-13(17(20)25-2)18(15-6-4-3-5-7-15)26(23,24)12-14-8-10-16(11-9-14)19(21)22/h8-11,13,15H,3-7,12H2,1-2H3/t13-/m0/s1
InChIKeyKEKCZZHGCUQXNB-ZDUSSCGKSA-N
XLogP2.62
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclobutyl-N-(2-hydroxyethyl)-1-(4-nitrophenyl)methanesulfonamide
CID 102675871
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
N-methyl-N-[(4-nitrophenyl)methyl]cyclohexanamine
CID 757291
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-(4-nitrophenyl)sulfonylpropanoate
CID 8984607
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
N-cyclohexyl-N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 71897935
2-[cyclohexyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide
CID 15118358
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
(2R)-2-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]propanamide
CID 99704867
N-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide
CID 104922450
methyl (2S)-2-[(4-chloro-3-cyanophenyl)sulfonyl-cyclopropylamino]propanoate
CID 95304882
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[cyclohexyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[cyclohexyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoate (CID 20613015) is methyl (2S)-2-[cyclohexyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[cyclohexyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[cyclohexyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoate is COC(=O)[C@H](C)N(C1CCCCC1)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2S)-2-[cyclohexyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoate?
The InChIKey is KEKCZZHGCUQXNB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-13(17(20)25-2)18(15-6-4-3-5-7-15)26(23,24)12-14-8-10-16(11-9-14)19(21)22/h8-11,13,15H,3-7,12H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[cyclohexyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoate?
methyl (2S)-2-[cyclohexyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoate has a molecular weight of 384.45 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[cyclohexyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoate is sourced from PubChem (CID 20613015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).