(2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid

C22H22ClN5O5S — CID 155929104

IUPAC(2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSCCC(=O)Nc1ccc2ncnc(Nc3ccc(O)c(Cl)c3)c2c1)C(=O)O
InChIInChI=1S/C22H22ClN5O5S/c1-12(29)26-18(22(32)33)10-34-7-6-20(31)27-13-2-4-17-15(8-13)21(25-11-24-17)28-14-3-5-19(30)16(23)9-14/h2-5,8-9,11,18,30H,6-7,10H2,1H3,(H,26,29)(H,27,31)(H,32,33)(H,24,25,28)/t18-/m0/s1
InChIKeyZVLOBPAXNJDPJR-SFHVURJKSA-N
MW503.97 g/mol
LogP3.38
Rot. Bonds10

About (2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid (PubChem CID 155929104) has the molecular formula C22H22ClN5O5S and a molecular weight of 503.97 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid
PubChem CID155929104
Molecular FormulaC22H22ClN5O5S
Molecular Weight503.97 g/mol
Exact Mass503.10
IUPAC Name(2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSCCC(=O)Nc1ccc2ncnc(Nc3ccc(O)c(Cl)c3)c2c1)C(=O)O
InChIInChI=1S/C22H22ClN5O5S/c1-12(29)26-18(22(32)33)10-34-7-6-20(31)27-13-2-4-17-15(8-13)21(25-11-24-17)28-14-3-5-19(30)16(23)9-14/h2-5,8-9,11,18,30H,6-7,10H2,1H3,(H,26,29)(H,27,31)(H,32,33)(H,24,25,28)/t18-/m0/s1
InChIKeyZVLOBPAXNJDPJR-SFHVURJKSA-N
XLogP3.38
TPSA153.54 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.97
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid (CID 155929104) is (2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid is CC(=O)N[C@@H](CSCCC(=O)Nc1ccc2ncnc(Nc3ccc(O)c(Cl)c3)c2c1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid?
The InChIKey is ZVLOBPAXNJDPJR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22ClN5O5S/c1-12(29)26-18(22(32)33)10-34-7-6-20(31)27-13-2-4-17-15(8-13)21(25-11-24-17)28-14-3-5-19(30)16(23)9-14/h2-5,8-9,11,18,30H,6-7,10H2,1H3,(H,26,29)(H,27,31)(H,32,33)(H,24,25,28)/t18-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid has a molecular weight of 503.97 g/mol, XLogP of 3.38, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid is sourced from PubChem (CID 155929104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).