(3S)-3-[[1-(1,3-benzoxazol-2-ylmethyl)-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid

C24H22N4O5 — CID 66768710

IUPAC(3S)-3-[[1-(1,3-benzoxazol-2-ylmethyl)-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)NC(=O)Nc2cccn(Cc3nc4ccccc4o3)c2=O)cc1
InChIInChI=1S/C24H22N4O5/c1-15-8-10-16(11-9-15)19(13-22(29)30)27-24(32)26-18-6-4-12-28(23(18)31)14-21-25-17-5-2-3-7-20(17)33-21/h2-12,19H,13-14H2,1H3,(H,29,30)(H2,26,27,32)/t19-/m0/s1
InChIKeyAKCLSAHVJFIYMA-IBGZPJMESA-N
MW446.46 g/mol
LogP3.68
Rot. Bonds7

About (3S)-3-[[1-(1,3-benzoxazol-2-ylmethyl)-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid

(3S)-3-[[1-(1,3-benzoxazol-2-ylmethyl)-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid (PubChem CID 66768710) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is (3S)-3-[[1-(1,3-benzoxazol-2-ylmethyl)-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(1,3-benzoxazol-2-ylmethyl)-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
PubChem CID66768710
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Name(3S)-3-[[1-(1,3-benzoxazol-2-ylmethyl)-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)NC(=O)Nc2cccn(Cc3nc4ccccc4o3)c2=O)cc1
InChIInChI=1S/C24H22N4O5/c1-15-8-10-16(11-9-15)19(13-22(29)30)27-24(32)26-18-6-4-12-28(23(18)31)14-21-25-17-5-2-3-7-20(17)33-21/h2-12,19H,13-14H2,1H3,(H,29,30)(H2,26,27,32)/t19-/m0/s1
InChIKeyAKCLSAHVJFIYMA-IBGZPJMESA-N
XLogP3.68
TPSA126.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(1,3-benzoxazol-2-ylmethyl)-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-(1,3-benzoxazol-2-ylmethyl)-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid (CID 66768710) is (3S)-3-[[1-(1,3-benzoxazol-2-ylmethyl)-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-(1,3-benzoxazol-2-ylmethyl)-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-(1,3-benzoxazol-2-ylmethyl)-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid is Cc1ccc([C@H](CC(=O)O)NC(=O)Nc2cccn(Cc3nc4ccccc4o3)c2=O)cc1.
What is the InChIKey of (3S)-3-[[1-(1,3-benzoxazol-2-ylmethyl)-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is AKCLSAHVJFIYMA-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22N4O5/c1-15-8-10-16(11-9-15)19(13-22(29)30)27-24(32)26-18-6-4-12-28(23(18)31)14-21-25-17-5-2-3-7-20(17)33-21/h2-12,19H,13-14H2,1H3,(H,29,30)(H2,26,27,32)/t19-/m0/s1.
What are the key properties of (3S)-3-[[1-(1,3-benzoxazol-2-ylmethyl)-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?
(3S)-3-[[1-(1,3-benzoxazol-2-ylmethyl)-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 446.46 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(1,3-benzoxazol-2-ylmethyl)-2-oxo-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 66768710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).