(2S)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid

C11H12N2O7S — CID 107820184

IUPAC(2S)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)c1csc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H12N2O7S/c1-20-9(14)3-2-7(11(16)17)12-10(15)6-4-8(13(18)19)21-5-6/h4-5,7H,2-3H2,1H3,(H,12,15)(H,16,17)/t7-/m0/s1
InChIKeyFLLDHCZNQIZZMI-ZETCQYMHSA-N
MW316.29 g/mol
LogP0.79
Rot. Bonds7

About (2S)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid

(2S)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid (PubChem CID 107820184) has the molecular formula C11H12N2O7S and a molecular weight of 316.29 g/mol. Its IUPAC name is (2S)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid
PubChem CID107820184
Molecular FormulaC11H12N2O7S
Molecular Weight316.29 g/mol
Exact Mass316.04
IUPAC Name(2S)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)c1csc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H12N2O7S/c1-20-9(14)3-2-7(11(16)17)12-10(15)6-4-8(13(18)19)21-5-6/h4-5,7H,2-3H2,1H3,(H,12,15)(H,16,17)/t7-/m0/s1
InChIKeyFLLDHCZNQIZZMI-ZETCQYMHSA-N
XLogP0.79
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 50.79
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
CID 62479844
2-[(5-nitrothiophene-3-carbonyl)amino]hexanoic acid
CID 60811563
(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820298
2-[(5-bromothiophene-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82786881
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107702824
3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
CID 60811437
(2R)-5-methoxy-5-oxo-2-(thiophene-2-carbonylamino)pentanoic acid
CID 107820841
5-methoxy-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 82780991
(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 79685650
(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid
CID 125473444
2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82781117

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid (CID 107820184) is (2S)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)c1csc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2S)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid?
The InChIKey is FLLDHCZNQIZZMI-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12N2O7S/c1-20-9(14)3-2-7(11(16)17)12-10(15)6-4-8(13(18)19)21-5-6/h4-5,7H,2-3H2,1H3,(H,12,15)(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid?
(2S)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid has a molecular weight of 316.29 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 107820184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).