(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid

C17H21N3O5 — CID 120694771

IUPAC(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)COc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C17H21N3O5/c1-11(2)7-14(17(23)24)20-15(21)9-19-16(22)10-25-13-5-3-12(8-18)4-6-13/h3-6,11,14H,7,9-10H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t14-/m0/s1
InChIKeyXDTAZSVUPHIHCE-AWEZNQCLSA-N
MW347.37 g/mol
LogP0.67
Rot. Bonds9

About (2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120694771) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120694771
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)COc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C17H21N3O5/c1-11(2)7-14(17(23)24)20-15(21)9-19-16(22)10-25-13-5-3-12(8-18)4-6-13/h3-6,11,14H,7,9-10H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t14-/m0/s1
InChIKeyXDTAZSVUPHIHCE-AWEZNQCLSA-N
XLogP0.67
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-(4-cyanophenoxy)acetyl]amino]butanedioic acid
CID 78910236
(2R)-2-[[2-(4-cyanophenoxy)acetyl]amino]propanoic acid
CID 54990947
2-[[2-(4-butoxyphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 4732780
(2S)-2-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695626
(E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid
CID 120692951
2-(4-cyanophenoxy)-N-(4-methylpentyl)acetamide
CID 32613683
(2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 78987435
2-[[2-(4-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 43091829
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 6992871
2-(4-cyanophenoxy)-N-(2-phenylpropyl)acetamide
CID 16540648
N-(2-bromoprop-2-enyl)-2-(4-cyanophenoxy)acetamide
CID 113227551
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975873

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 120694771) is (2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)COc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is XDTAZSVUPHIHCE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-11(2)7-14(17(23)24)20-15(21)9-19-16(22)10-25-13-5-3-12(8-18)4-6-13/h3-6,11,14H,7,9-10H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 347.37 g/mol, XLogP of 0.67, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-(4-cyanophenoxy)acetyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120694771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).