(2S)-2-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid

C18H26N2O5 — CID 120695626

IUPAC(2S)-2-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCc1cccc(C)c1OCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C18H26N2O5/c1-11(2)8-14(18(23)24)20-15(21)9-19-16(22)10-25-17-12(3)6-5-7-13(17)4/h5-7,11,14H,8-10H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t14-/m0/s1
InChIKeyPECBPUXOAGPBLJ-AWEZNQCLSA-N
MW350.42 g/mol
LogP1.41
Rot. Bonds9

About (2S)-2-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695626) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120695626
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name(2S)-2-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCc1cccc(C)c1OCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C18H26N2O5/c1-11(2)8-14(18(23)24)20-15(21)9-19-16(22)10-25-17-12(3)6-5-7-13(17)4/h5-7,11,14H,8-10H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t14-/m0/s1
InChIKeyPECBPUXOAGPBLJ-AWEZNQCLSA-N
XLogP1.41
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694771
(2S)-4-methyl-2-[[2-[(3-methylpyridine-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695622
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
(2S)-2-[[2-[[2-(2H-indazol-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695229
2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 47112988
2-(2,6-dimethylphenoxy)-N-[1,1,2,2-tetradeuterio-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]ethyl]acetamide
CID 171381792
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 6992871
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975873
(2S)-2-[[2-[3-(3,5-dimethylphenyl)propanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695545
(2S)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 61138039
(2R)-2-[[2-(3-ethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975786
(2S)-4-methyl-2-[[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid
CID 120695655

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 120695626) is (2S)-2-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid is Cc1cccc(C)c1OCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is PECBPUXOAGPBLJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-11(2)8-14(18(23)24)20-15(21)9-19-16(22)10-25-17-12(3)6-5-7-13(17)4/h5-7,11,14H,8-10H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 350.42 g/mol, XLogP of 1.41, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).