(3S)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

C26H28N4O5 — CID 102594253

IUPAC(3S)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1ccnc(N2CCOCC2)c1
InChIInChI=1S/C26H28N4O5/c1-17-5-3-4-6-19(17)21(16-24(31)32)29-26(33)20-7-8-22(34-2)25(28-20)18-9-10-27-23(15-18)30-11-13-35-14-12-30/h3-10,15,21H,11-14,16H2,1-2H3,(H,29,33)(H,31,32)/t21-/m0/s1
InChIKeyLQTWOFDOXCQGKW-NRFANRHFSA-N
MW476.53 g/mol
LogP3.24
Rot. Bonds8

About (3S)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 102594253) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is (3S)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID102594253
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name(3S)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1ccnc(N2CCOCC2)c1
InChIInChI=1S/C26H28N4O5/c1-17-5-3-4-6-19(17)21(16-24(31)32)29-26(33)20-7-8-22(34-2)25(28-20)18-9-10-27-23(15-18)30-11-13-35-14-12-30/h3-10,15,21H,11-14,16H2,1-2H3,(H,29,33)(H,31,32)/t21-/m0/s1
InChIKeyLQTWOFDOXCQGKW-NRFANRHFSA-N
XLogP3.24
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 102594253) is (3S)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1ccnc(N2CCOCC2)c1.
What is the InChIKey of (3S)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is LQTWOFDOXCQGKW-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-17-5-3-4-6-19(17)21(16-24(31)32)29-26(33)20-7-8-22(34-2)25(28-20)18-9-10-27-23(15-18)30-11-13-35-14-12-30/h3-10,15,21H,11-14,16H2,1-2H3,(H,29,33)(H,31,32)/t21-/m0/s1.
What are the key properties of (3S)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 476.53 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-methoxy-6-(2-morpholin-4-yl-4-pyridinyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 102594253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).