(E)-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]hex-4-enoic acid

C20H22N2O4 — CID 120692896

IUPAC(E)-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CNC(=O)Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C20H22N2O4/c1-2-3-11-17(20(25)26)22-19(24)13-21-18(23)12-15-9-6-8-14-7-4-5-10-16(14)15/h2-10,17H,11-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/b3-2+
InChIKeyLSRVZLAGRRJPNC-NSCUHMNNSA-N
MW354.41 g/mol
LogP2.03
Rot. Bonds8

About (E)-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]hex-4-enoic acid

(E)-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]hex-4-enoic acid (PubChem CID 120692896) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (E)-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]hex-4-enoic acid
PubChem CID120692896
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(E)-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CNC(=O)Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C20H22N2O4/c1-2-3-11-17(20(25)26)22-19(24)13-21-18(23)12-15-9-6-8-14-7-4-5-10-16(14)15/h2-10,17H,11-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/b3-2+
InChIKeyLSRVZLAGRRJPNC-NSCUHMNNSA-N
XLogP2.03
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120693171
N-[2-(ethylamino)-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 18145666
methyl (2S)-3-hydroxy-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]propanoate
CID 9277768
(E)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]hex-4-enoic acid
CID 120693442
2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]acetic acid
CID 108797411
(2R)-4-hydroxy-2-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 107823520
(E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120694231
(2S)-2-[[(E)-hex-3-enoyl]amino]-3-naphthalen-1-ylpropanoic acid
CID 68734078
2-naphthalen-1-yl-N-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]acetamide
CID 9163230
(E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid
CID 120692449
(E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid
CID 120693896
N-[2-[2-(3-methylbutanoyl)hydrazinyl]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 46423856

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]hex-4-enoic acid (CID 120692896) is (E)-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)CNC(=O)Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of (E)-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]hex-4-enoic acid?
The InChIKey is LSRVZLAGRRJPNC-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-2-3-11-17(20(25)26)22-19(24)13-21-18(23)12-15-9-6-8-14-7-4-5-10-16(14)15/h2-10,17H,11-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/b3-2+.
What are the key properties of (E)-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]hex-4-enoic acid?
(E)-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]hex-4-enoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120692896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).