(2S)-2-[[2-[3-(3,5-dimethylphenyl)propanoylamino]acetyl]amino]-4-methylpentanoic acid

C19H28N2O4 — CID 120695545

IUPAC(2S)-2-[[2-[3-(3,5-dimethylphenyl)propanoylamino]acetyl]amino]-4-methylpentanoic acid
SMILESCc1cc(C)cc(CCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C19H28N2O4/c1-12(2)7-16(19(24)25)21-18(23)11-20-17(22)6-5-15-9-13(3)8-14(4)10-15/h8-10,12,16H,5-7,11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1
InChIKeyAFXZTKLIZVYKFW-INIZCTEOSA-N
MW348.44 g/mol
LogP1.97
Rot. Bonds9

About (2S)-2-[[2-[3-(3,5-dimethylphenyl)propanoylamino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[3-(3,5-dimethylphenyl)propanoylamino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695545) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (2S)-2-[[2-[3-(3,5-dimethylphenyl)propanoylamino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[3-(3,5-dimethylphenyl)propanoylamino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120695545
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(2S)-2-[[2-[3-(3,5-dimethylphenyl)propanoylamino]acetyl]amino]-4-methylpentanoic acid
SMILESCc1cc(C)cc(CCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C19H28N2O4/c1-12(2)7-16(19(24)25)21-18(23)11-20-17(22)6-5-15-9-13(3)8-14(4)10-15/h8-10,12,16H,5-7,11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1
InChIKeyAFXZTKLIZVYKFW-INIZCTEOSA-N
XLogP1.97
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 6992871
(2S)-2-[[2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695178
2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid
CID 43092855
(2S)-4-methyl-2-[[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid
CID 120695655
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975873
(2S)-2-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695626
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
(2S)-2-[[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694707
(2S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695335
4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid
CID 61181835
2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 62002126
(2S)-4-methyl-2-[[2-(3-methylhexanoylamino)acetyl]amino]pentanoic acid
CID 120694809

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3-(3,5-dimethylphenyl)propanoylamino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[3-(3,5-dimethylphenyl)propanoylamino]acetyl]amino]-4-methylpentanoic acid (CID 120695545) is (2S)-2-[[2-[3-(3,5-dimethylphenyl)propanoylamino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[3-(3,5-dimethylphenyl)propanoylamino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[3-(3,5-dimethylphenyl)propanoylamino]acetyl]amino]-4-methylpentanoic acid is Cc1cc(C)cc(CCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[2-[3-(3,5-dimethylphenyl)propanoylamino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is AFXZTKLIZVYKFW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-12(2)7-16(19(24)25)21-18(23)11-20-17(22)6-5-15-9-13(3)8-14(4)10-15/h8-10,12,16H,5-7,11H2,1-4H3,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-[3-(3,5-dimethylphenyl)propanoylamino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[3-(3,5-dimethylphenyl)propanoylamino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 348.44 g/mol, XLogP of 1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[3-(3,5-dimethylphenyl)propanoylamino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).