2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid

C15H18N2O6S — CID 119213141

IUPAC2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
SMILESCOc1ccc(CSCC(=O)NC(C(=O)O)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O6S/c1-23-12-5-2-9(6-11(12)17(21)22)7-24-8-13(18)16-14(15(19)20)10-3-4-10/h2,5-6,10,14H,3-4,7-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyVGNUGKRHHDZCGM-UHFFFAOYSA-N
MW354.38 g/mol
LogP1.82
Rot. Bonds9

About 2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid

2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid (PubChem CID 119213141) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is 2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
PubChem CID119213141
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
SMILESCOc1ccc(CSCC(=O)NC(C(=O)O)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O6S/c1-23-12-5-2-9(6-11(12)17(21)22)7-24-8-13(18)16-14(15(19)20)10-3-4-10/h2,5-6,10,14H,3-4,7-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyVGNUGKRHHDZCGM-UHFFFAOYSA-N
XLogP1.82
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 51.82
H-Bond Donors ≤ 52
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

(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 119193744
N-(2-amino-1-cyclohexylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 119589146
methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]propanoate
CID 55608063
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119455346
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46422627
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-methylpiperidin-3-yl)acetamide
CID 120577158
N-(3-amino-2-methylpropyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119997031
2-[3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid
CID 119230509
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide
CID 46546116
N-[1-(4-bromophenyl)cyclopropyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 52668499
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide
CID 119460070

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid (CID 119213141) is 2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid is COc1ccc(CSCC(=O)NC(C(=O)O)C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid?
The InChIKey is VGNUGKRHHDZCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-23-12-5-2-9(6-11(12)17(21)22)7-24-8-13(18)16-14(15(19)20)10-3-4-10/h2,5-6,10,14H,3-4,7-8H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid?
2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid has a molecular weight of 354.38 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid is sourced from PubChem (CID 119213141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).