(2S)-2-[[(2S)-2-(1,3-benzoxazol-2-yl)oxolane-2-carbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid

C29H28N2O7 — CID 10052250

IUPAC(2S)-2-[[(2S)-2-(1,3-benzoxazol-2-yl)oxolane-2-carbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(c3nc4ccccc4o3)CCCO2)C(=O)O)cc1
InChIInChI=1S/C29H28N2O7/c1-35-23-9-5-10-24(36-2)25(23)19-13-11-18(12-14-19)17-21(26(32)33)30-27(34)29(15-6-16-37-29)28-31-20-7-3-4-8-22(20)38-28/h3-5,7-14,21H,6,15-17H2,1-2H3,(H,30,34)(H,32,33)/t21-,29+/m0/s1
InChIKeyZIPHKIDWZBDOSS-KCWXNJEJSA-N
MW516.55 g/mol
LogP4.33
Rot. Bonds9

About (2S)-2-[[(2S)-2-(1,3-benzoxazol-2-yl)oxolane-2-carbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid

(2S)-2-[[(2S)-2-(1,3-benzoxazol-2-yl)oxolane-2-carbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid (PubChem CID 10052250) has the molecular formula C29H28N2O7 and a molecular weight of 516.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(1,3-benzoxazol-2-yl)oxolane-2-carbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(1,3-benzoxazol-2-yl)oxolane-2-carbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
PubChem CID10052250
Molecular FormulaC29H28N2O7
Molecular Weight516.55 g/mol
Exact Mass516.19
IUPAC Name(2S)-2-[[(2S)-2-(1,3-benzoxazol-2-yl)oxolane-2-carbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(c3nc4ccccc4o3)CCCO2)C(=O)O)cc1
InChIInChI=1S/C29H28N2O7/c1-35-23-9-5-10-24(36-2)25(23)19-13-11-18(12-14-19)17-21(26(32)33)30-27(34)29(15-6-16-37-29)28-31-20-7-3-4-8-22(20)38-28/h3-5,7-14,21H,6,15-17H2,1-2H3,(H,30,34)(H,32,33)/t21-,29+/m0/s1
InChIKeyZIPHKIDWZBDOSS-KCWXNJEJSA-N
XLogP4.33
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(1,3-benzoxazol-2-yl)oxolane-2-carbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(1,3-benzoxazol-2-yl)oxolane-2-carbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid (CID 10052250) is (2S)-2-[[(2S)-2-(1,3-benzoxazol-2-yl)oxolane-2-carbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(1,3-benzoxazol-2-yl)oxolane-2-carbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(1,3-benzoxazol-2-yl)oxolane-2-carbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid is COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(c3nc4ccccc4o3)CCCO2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-(1,3-benzoxazol-2-yl)oxolane-2-carbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The InChIKey is ZIPHKIDWZBDOSS-KCWXNJEJSA-N. The full InChI is InChI=1S/C29H28N2O7/c1-35-23-9-5-10-24(36-2)25(23)19-13-11-18(12-14-19)17-21(26(32)33)30-27(34)29(15-6-16-37-29)28-31-20-7-3-4-8-22(20)38-28/h3-5,7-14,21H,6,15-17H2,1-2H3,(H,30,34)(H,32,33)/t21-,29+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(1,3-benzoxazol-2-yl)oxolane-2-carbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
(2S)-2-[[(2S)-2-(1,3-benzoxazol-2-yl)oxolane-2-carbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid has a molecular weight of 516.55 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(1,3-benzoxazol-2-yl)oxolane-2-carbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 10052250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).