(2R)-2-[(4-methylphenyl)methyl]-3-[3-[(2R)-oxolan-2-yl]propanoylamino]propanoic acid

C18H25NO4 — CID 97324632

IUPAC(2R)-2-[(4-methylphenyl)methyl]-3-[3-[(2R)-oxolan-2-yl]propanoylamino]propanoic acid
SMILESCc1ccc(C[C@H](CNC(=O)CC[C@H]2CCCO2)C(=O)O)cc1
InChIInChI=1S/C18H25NO4/c1-13-4-6-14(7-5-13)11-15(18(21)22)12-19-17(20)9-8-16-3-2-10-23-16/h4-7,15-16H,2-3,8-12H2,1H3,(H,19,20)(H,21,22)/t15-,16-/m1/s1
InChIKeyISVVVNYXJWPBJE-HZPDHXFCSA-N
MW319.40 g/mol
LogP2.31
Rot. Bonds8

About (2R)-2-[(4-methylphenyl)methyl]-3-[3-[(2R)-oxolan-2-yl]propanoylamino]propanoic acid

(2R)-2-[(4-methylphenyl)methyl]-3-[3-[(2R)-oxolan-2-yl]propanoylamino]propanoic acid (PubChem CID 97324632) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2R)-2-[(4-methylphenyl)methyl]-3-[3-[(2R)-oxolan-2-yl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-methylphenyl)methyl]-3-[3-[(2R)-oxolan-2-yl]propanoylamino]propanoic acid
PubChem CID97324632
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(2R)-2-[(4-methylphenyl)methyl]-3-[3-[(2R)-oxolan-2-yl]propanoylamino]propanoic acid
SMILESCc1ccc(C[C@H](CNC(=O)CC[C@H]2CCCO2)C(=O)O)cc1
InChIInChI=1S/C18H25NO4/c1-13-4-6-14(7-5-13)11-15(18(21)22)12-19-17(20)9-8-16-3-2-10-23-16/h4-7,15-16H,2-3,8-12H2,1H3,(H,19,20)(H,21,22)/t15-,16-/m1/s1
InChIKeyISVVVNYXJWPBJE-HZPDHXFCSA-N
XLogP2.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid
CID 119243325
N-[(2S)-2-(4-methylphenoxy)propyl]-3-[(2R)-oxolan-2-yl]propanamide
CID 96566487
2-[(4-ethoxyphenyl)methyl]-3-[[2-(oxolan-2-yl)acetyl]amino]propanoic acid
CID 119231937
2-hydroxy-3-[3-(oxolan-2-yl)propanoylamino]propanoic acid
CID 66166255
4,4-dimethyl-2-[[3-(oxan-2-yl)propanoylamino]methyl]pentanoic acid
CID 107474137
2-(naphthalen-2-ylmethyl)-3-[[2-(oxolan-2-yl)acetyl]amino]propanoic acid
CID 119245385
N-[(2S)-2-hydroxypropyl]-3-[(2R)-oxolan-2-yl]propanamide
CID 93044550
N-(2-chloropropyl)-3-(oxolan-2-yl)propanamide
CID 114296653
2-[[3-(5-methyloxolan-2-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243156
(2R)-2-[[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 124689298
3-[(4-methylphenyl)methylsulfonyl]-N-(oxolan-2-ylmethyl)propanamide
CID 3237021
(2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid
CID 97324615

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methylphenyl)methyl]-3-[3-[(2R)-oxolan-2-yl]propanoylamino]propanoic acid?
The IUPAC name of (2R)-2-[(4-methylphenyl)methyl]-3-[3-[(2R)-oxolan-2-yl]propanoylamino]propanoic acid (CID 97324632) is (2R)-2-[(4-methylphenyl)methyl]-3-[3-[(2R)-oxolan-2-yl]propanoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[(4-methylphenyl)methyl]-3-[3-[(2R)-oxolan-2-yl]propanoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[(4-methylphenyl)methyl]-3-[3-[(2R)-oxolan-2-yl]propanoylamino]propanoic acid is Cc1ccc(C[C@H](CNC(=O)CC[C@H]2CCCO2)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[(4-methylphenyl)methyl]-3-[3-[(2R)-oxolan-2-yl]propanoylamino]propanoic acid?
The InChIKey is ISVVVNYXJWPBJE-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13-4-6-14(7-5-13)11-15(18(21)22)12-19-17(20)9-8-16-3-2-10-23-16/h4-7,15-16H,2-3,8-12H2,1H3,(H,19,20)(H,21,22)/t15-,16-/m1/s1.
What are the key properties of (2R)-2-[(4-methylphenyl)methyl]-3-[3-[(2R)-oxolan-2-yl]propanoylamino]propanoic acid?
(2R)-2-[(4-methylphenyl)methyl]-3-[3-[(2R)-oxolan-2-yl]propanoylamino]propanoic acid has a molecular weight of 319.40 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methylphenyl)methyl]-3-[3-[(2R)-oxolan-2-yl]propanoylamino]propanoic acid is sourced from PubChem (CID 97324632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).