(Z)-2-methyl-4-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid

C20H19N3O6S — CID 93136982

IUPAC(Z)-2-methyl-4-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
InChIInChI=1S/C20H19N3O6S/c1-12(20(26)27)11-18(24)21-14-5-9-17(10-6-14)30-13(2)19(25)22-15-3-7-16(8-4-15)23(28)29/h3-11,13H,1-2H3,(H,21,24)(H,22,25)(H,26,27)/b12-11-/t13-/m0/s1
InChIKeyDYCVHPNIVNFPDL-HHQWOOOKSA-N
MW429.45 g/mol
LogP3.68
Rot. Bonds8

About (Z)-2-methyl-4-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid

(Z)-2-methyl-4-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 93136982) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is (Z)-2-methyl-4-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID93136982
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name(Z)-2-methyl-4-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)C(=O)O
InChIInChI=1S/C20H19N3O6S/c1-12(20(26)27)11-18(24)21-14-5-9-17(10-6-14)30-13(2)19(25)22-15-3-7-16(8-4-15)23(28)29/h3-11,13H,1-2H3,(H,21,24)(H,22,25)(H,26,27)/b12-11-/t13-/m0/s1
InChIKeyDYCVHPNIVNFPDL-HHQWOOOKSA-N
XLogP3.68
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-methyl-4-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19059445
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 46553499
N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46518680
(E)-4-[4-[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 124658145
4-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096034
(Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 93267076
2-[[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 92759160
(Z)-2-methyl-4-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19059410
(Z)-4-[4-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 93267089
(Z)-4-[4-[(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 93267090
(Z)-2-methyl-4-oxo-4-[4-[(2R)-1-oxo-1-(quinolin-3-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 93267079

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 93136982) is (Z)-2-methyl-4-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is C/C(=C/C(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is DYCVHPNIVNFPDL-HHQWOOOKSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-12(20(26)27)11-18(24)21-14-5-9-17(10-6-14)30-13(2)19(25)22-15-3-7-16(8-4-15)23(28)29/h3-11,13H,1-2H3,(H,21,24)(H,22,25)(H,26,27)/b12-11-/t13-/m0/s1.
What are the key properties of (Z)-2-methyl-4-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
(Z)-2-methyl-4-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 429.45 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 93136982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).