(2R)-2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzoyl]amino]-3-phenylpropanoic acid

C19H21NO3 — CID 162641432

IUPAC(2R)-2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzoyl]amino]-3-phenylpropanoic acid
SMILES[2H]C([2H])([2H])C([2H])(c1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C19H21NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,20,21)(H,22,23)/t17-/m1/s1/i1D3,2D3,13D
InChIKeyCMPHSKQRGJSKJX-REFMITASSA-N
MW318.42 g/mol
LogP3.24
Rot. Bonds8

About (2R)-2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 162641432) has the molecular formula C19H21NO3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2R)-2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzoyl]amino]-3-phenylpropanoic acid
PubChem CID162641432
Molecular FormulaC19H21NO3
Molecular Weight318.42 g/mol
Exact Mass318.20
IUPAC Name(2R)-2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzoyl]amino]-3-phenylpropanoic acid
SMILES[2H]C([2H])([2H])C([2H])(c1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C19H21NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,20,21)(H,22,23)/t17-/m1/s1/i1D3,2D3,13D
InChIKeyCMPHSKQRGJSKJX-REFMITASSA-N
XLogP3.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119165638
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde
CID 131965188
2-benzamido-3-pyridin-4-ylpropanoic acid
CID 19602413
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366
(2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 9292250
(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 54392610

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzoyl]amino]-3-phenylpropanoic acid (CID 162641432) is (2R)-2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzoyl]amino]-3-phenylpropanoic acid is [2H]C([2H])([2H])C([2H])(c1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1)C([2H])([2H])[2H].
What is the InChIKey of (2R)-2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is CMPHSKQRGJSKJX-REFMITASSA-N. The full InChI is InChI=1S/C19H21NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,20,21)(H,22,23)/t17-/m1/s1/i1D3,2D3,13D.
What are the key properties of (2R)-2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzoyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 318.42 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 162641432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).