(2S)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

C23H26N4O5 — CID 25025730

IUPAC(2S)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)noc3C)C(=O)O)cc2)n1
InChIInChI=1S/C23H26N4O5/c1-14-21(15(2)32-27-14)22(28)26-19(23(29)30)13-16-7-9-18(10-8-16)31-12-11-17-5-4-6-20(24-3)25-17/h4-10,19H,11-13H2,1-3H3,(H,24,25)(H,26,28)(H,29,30)/t19-/m0/s1
InChIKeySXOHFYRRZAGKRM-IBGZPJMESA-N
MW438.48 g/mol
LogP2.78
Rot. Bonds10

About (2S)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

(2S)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (PubChem CID 25025730) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is (2S)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
PubChem CID25025730
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name(2S)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)noc3C)C(=O)O)cc2)n1
InChIInChI=1S/C23H26N4O5/c1-14-21(15(2)32-27-14)22(28)26-19(23(29)30)13-16-7-9-18(10-8-16)31-12-11-17-5-4-6-20(24-3)25-17/h4-10,19H,11-13H2,1-3H3,(H,24,25)(H,26,28)(H,29,30)/t19-/m0/s1
InChIKeySXOHFYRRZAGKRM-IBGZPJMESA-N
XLogP2.78
TPSA126.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (CID 25025730) is (2S)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)noc3C)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The InChIKey is SXOHFYRRZAGKRM-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N4O5/c1-14-21(15(2)32-27-14)22(28)26-19(23(29)30)13-16-7-9-18(10-8-16)31-12-11-17-5-4-6-20(24-3)25-17/h4-10,19H,11-13H2,1-3H3,(H,24,25)(H,26,28)(H,29,30)/t19-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
(2S)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid has a molecular weight of 438.48 g/mol, XLogP of 2.78, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 25025730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).