(2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid

C12H14N2O6S — CID 71404794

IUPAC(2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NSc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H14N2O6S/c1-20-11(15)7-6-8(12(16)17)13-21-10-5-3-2-4-9(10)14(18)19/h2-5,8,13H,6-7H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyPZSAWUHNHHGNKR-QMMMGPOBSA-N
MW314.32 g/mol
LogP1.60
Rot. Bonds8

About (2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid

(2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid (PubChem CID 71404794) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is (2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid
PubChem CID71404794
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name(2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NSc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H14N2O6S/c1-20-11(15)7-6-8(12(16)17)13-21-10-5-3-2-4-9(10)14(18)19/h2-5,8,13H,6-7H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyPZSAWUHNHHGNKR-QMMMGPOBSA-N
XLogP1.60
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.60
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid
CID 134990739
(2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid
CID 129360518
(2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid
CID 92860184
2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid
CID 117059558
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-[(2-nitrophenyl)sulfanylamino]butanedioate
CID 21405483
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516
(2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid
CID 40539757
methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
CID 169232729
(2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate
CID 6945385
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
(2S)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid
CID 107820184
methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid (CID 71404794) is (2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid is COC(=O)CC[C@H](NSc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid?
The InChIKey is PZSAWUHNHHGNKR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-20-11(15)7-6-8(12(16)17)13-21-10-5-3-2-4-9(10)14(18)19/h2-5,8,13H,6-7H2,1H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid?
(2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid has a molecular weight of 314.32 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid is sourced from PubChem (CID 71404794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).