4-[(1-Carboxy-2-{[(4-methylphenyl)methyl]sulfanyl}ethyl)amino]-3-nitrobenzoic acid

C18H18N2O6S — CID 9550795

IUPAC4-[[1-carboxy-2-[(4-methylphenyl)methylsulfanyl]ethyl]amino]-3-nitrobenzoic acid
SMILESCC1=CC=C(C=C1)CSCC(C(=O)O)NC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C18H18N2O6S/c1-11-2-4-12(5-3-11)9-27-10-15(18(23)24)19-14-7-6-13(17(21)22)8-16(14)20(25)26/h2-8,15,19H,9-10H2,1H3,(H,21,22)(H,23,24)
InChIKeyIUDDKOLAYRUJPQ-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.90
Rot. Bonds8

About 4-[(1-Carboxy-2-{[(4-methylphenyl)methyl]sulfanyl}ethyl)amino]-3-nitrobenzoic acid

4-[(1-Carboxy-2-{[(4-methylphenyl)methyl]sulfanyl}ethyl)amino]-3-nitrobenzoic acid (PubChem CID 9550795) has the molecular formula C18H18N2O6S and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-[[1-carboxy-2-[(4-methylphenyl)methylsulfanyl]ethyl]amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(1-Carboxy-2-{[(4-methylphenyl)methyl]sulfanyl}ethyl)amino]-3-nitrobenzoic acid
PubChem CID9550795
Molecular FormulaC18H18N2O6S
Molecular Weight390.40 g/mol
Exact Mass390.09
IUPAC Name4-[[1-carboxy-2-[(4-methylphenyl)methylsulfanyl]ethyl]amino]-3-nitrobenzoic acid
SMILESCC1=CC=C(C=C1)CSCC(C(=O)O)NC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C18H18N2O6S/c1-11-2-4-12(5-3-11)9-27-10-15(18(23)24)19-14-7-6-13(17(21)22)8-16(14)20(25)26/h2-8,15,19H,9-10H2,1H3,(H,21,22)(H,23,24)
InChIKeyIUDDKOLAYRUJPQ-UHFFFAOYSA-N
XLogP3.90
TPSA158.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity532

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-Ethyl-3-nitro PABA
CID 3729086
4-(Methylamino)-3-nitrobenzoic acid
CID 283475
3-Nitro-4-(propylamino)benzoic acid
CID 11715556
3-Nitro-4-(p-tolylamino)benzoic acid
CID 2850604
4-[(2-Cyclohex-1-en-1-ylethyl)amino]-3,5-dinitrobenzoic acid
CID 16194155
4-Anilino-3-nitrobenzoic acid
CID 3824366
4-(4-Isopropylanilino)-3-nitrobenzoic acid
CID 15995050
4-[(2-Cyclohex-1-en-1-ylethyl)amino]-3-nitrobenzoic acid
CID 15995903
4-(Butylamino)-3-nitrobenzoic acid
CID 2829816
4-[(2-Methoxyethyl)amino]-3-nitrobenzoic acid
CID 4738197
4-(Cyclopropylamino)-3-nitrobenzoic acid
CID 4992776
3-Nitro-4-(pentylamino)benzoic acid
CID 11492560

Frequently Asked Questions

What is the IUPAC name of 4-[(1-Carboxy-2-{[(4-methylphenyl)methyl]sulfanyl}ethyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 4-[(1-Carboxy-2-{[(4-methylphenyl)methyl]sulfanyl}ethyl)amino]-3-nitrobenzoic acid (CID 9550795) is 4-[[1-carboxy-2-[(4-methylphenyl)methylsulfanyl]ethyl]amino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[(1-Carboxy-2-{[(4-methylphenyl)methyl]sulfanyl}ethyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[(1-Carboxy-2-{[(4-methylphenyl)methyl]sulfanyl}ethyl)amino]-3-nitrobenzoic acid is CC1=CC=C(C=C1)CSCC(C(=O)O)NC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-].
What is the InChIKey of 4-[(1-Carboxy-2-{[(4-methylphenyl)methyl]sulfanyl}ethyl)amino]-3-nitrobenzoic acid?
The InChIKey is IUDDKOLAYRUJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-11-2-4-12(5-3-11)9-27-10-15(18(23)24)19-14-7-6-13(17(21)22)8-16(14)20(25)26/h2-8,15,19H,9-10H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[(1-Carboxy-2-{[(4-methylphenyl)methyl]sulfanyl}ethyl)amino]-3-nitrobenzoic acid?
4-[(1-Carboxy-2-{[(4-methylphenyl)methyl]sulfanyl}ethyl)amino]-3-nitrobenzoic acid has a molecular weight of 390.40 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-Carboxy-2-{[(4-methylphenyl)methyl]sulfanyl}ethyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 9550795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).