(2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid

C27H29N3O4 — CID 11305688

IUPAC(2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
SMILESCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3ccnc4ccccc34)cc2)C(=O)O)CCCCC1
InChIInChI=1S/C27H29N3O4/c1-27(14-5-2-6-15-27)26(34)30-23(25(32)33)17-18-9-11-19(12-10-18)29-24(31)21-13-16-28-22-8-4-3-7-20(21)22/h3-4,7-13,16,23H,2,5-6,14-15,17H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t23-/m0/s1
InChIKeyZXXZFUMJLJGAPA-QHCPKHFHSA-N
MW459.55 g/mol
LogP4.57
Rot. Bonds7

About (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid

(2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid (PubChem CID 11305688) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
PubChem CID11305688
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name(2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
SMILESCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3ccnc4ccccc34)cc2)C(=O)O)CCCCC1
InChIInChI=1S/C27H29N3O4/c1-27(14-5-2-6-15-27)26(34)30-23(25(32)33)17-18-9-11-19(12-10-18)29-24(31)21-13-16-28-22-8-4-3-7-20(21)22/h3-4,7-13,16,23H,2,5-6,14-15,17H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t23-/m0/s1
InChIKeyZXXZFUMJLJGAPA-QHCPKHFHSA-N
XLogP4.57
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid (CID 11305688) is (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid is CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3ccnc4ccccc34)cc2)C(=O)O)CCCCC1.
What is the InChIKey of (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The InChIKey is ZXXZFUMJLJGAPA-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-27(14-5-2-6-15-27)26(34)30-23(25(32)33)17-18-9-11-19(12-10-18)29-24(31)21-13-16-28-22-8-4-3-7-20(21)22/h3-4,7-13,16,23H,2,5-6,14-15,17H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t23-/m0/s1.
What are the key properties of (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
(2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid has a molecular weight of 459.55 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methylcyclohexanecarbonyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid is sourced from PubChem (CID 11305688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).