(2R)-2-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]-3-phenylpropanoic acid

C21H26N2O3 — CID 122037925

IUPAC(2R)-2-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]-3-phenylpropanoic acid
SMILESCCc1ccccc1NC(=O)CC(C)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H26N2O3/c1-3-17-11-7-8-12-18(17)23-20(24)13-15(2)22-19(21(25)26)14-16-9-5-4-6-10-16/h4-12,15,19,22H,3,13-14H2,1-2H3,(H,23,24)(H,25,26)/t15?,19-/m1/s1
InChIKeyYNKYWCPNCSUZHU-XCWJXAQQSA-N
MW354.45 g/mol
LogP3.25
Rot. Bonds9

About (2R)-2-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]-3-phenylpropanoic acid

(2R)-2-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]-3-phenylpropanoic acid (PubChem CID 122037925) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2R)-2-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]-3-phenylpropanoic acid
PubChem CID122037925
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(2R)-2-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]-3-phenylpropanoic acid
SMILESCCc1ccccc1NC(=O)CC(C)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H26N2O3/c1-3-17-11-7-8-12-18(17)23-20(24)13-15(2)22-19(21(25)26)14-16-9-5-4-6-10-16/h4-12,15,19,22H,3,13-14H2,1-2H3,(H,23,24)(H,25,26)/t15?,19-/m1/s1
InChIKeyYNKYWCPNCSUZHU-XCWJXAQQSA-N
XLogP3.25
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]phenyl]propanoic acid
CID 122044483
(2S)-2-[(2-ethylphenyl)carbamoylamino]-3-phenylpropanoate
CID 7602326
(2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid
CID 122037626
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
(3S)-N-(2,3-dimethylphenyl)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]butanamide
CID 97232167
N,N'-bis(2-ethylphenyl)propanediamide
CID 3881876
(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid
CID 122037636
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid
CID 122037703
N-(2-ethylphenyl)-2-methylbutanamide
CID 3140517
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
2-(benzylamino)-N-(2-ethylphenyl)acetamide
CID 766717

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]-3-phenylpropanoic acid (CID 122037925) is (2R)-2-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]-3-phenylpropanoic acid is CCc1ccccc1NC(=O)CC(C)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]-3-phenylpropanoic acid?
The InChIKey is YNKYWCPNCSUZHU-XCWJXAQQSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-3-17-11-7-8-12-18(17)23-20(24)13-15(2)22-19(21(25)26)14-16-9-5-4-6-10-16/h4-12,15,19,22H,3,13-14H2,1-2H3,(H,23,24)(H,25,26)/t15?,19-/m1/s1.
What are the key properties of (2R)-2-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]-3-phenylpropanoic acid?
(2R)-2-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]-3-phenylpropanoic acid has a molecular weight of 354.45 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(2-ethylanilino)-4-oxobutan-2-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 122037925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).