(2S)-2-[[(E)-hex-3-enoyl]amino]-3-naphthalen-1-ylpropanoic acid

C19H21NO3 — CID 68734078

IUPAC(2S)-2-[[(E)-hex-3-enoyl]amino]-3-naphthalen-1-ylpropanoic acid
SMILESCC/C=C/CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C19H21NO3/c1-2-3-4-12-18(21)20-17(19(22)23)13-15-10-7-9-14-8-5-6-11-16(14)15/h3-11,17H,2,12-13H2,1H3,(H,20,21)(H,22,23)/b4-3+/t17-/m0/s1
InChIKeyTTYDWCNDGUDOFN-IDOMTICXSA-N
MW311.38 g/mol
LogP3.31
Rot. Bonds7

About (2S)-2-[[(E)-hex-3-enoyl]amino]-3-naphthalen-1-ylpropanoic acid

(2S)-2-[[(E)-hex-3-enoyl]amino]-3-naphthalen-1-ylpropanoic acid (PubChem CID 68734078) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (2S)-2-[[(E)-hex-3-enoyl]amino]-3-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-hex-3-enoyl]amino]-3-naphthalen-1-ylpropanoic acid
PubChem CID68734078
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(2S)-2-[[(E)-hex-3-enoyl]amino]-3-naphthalen-1-ylpropanoic acid
SMILESCC/C=C/CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C19H21NO3/c1-2-3-4-12-18(21)20-17(19(22)23)13-15-10-7-9-14-8-5-6-11-16(14)15/h3-11,17H,2,12-13H2,1H3,(H,20,21)(H,22,23)/b4-3+/t17-/m0/s1
InChIKeyTTYDWCNDGUDOFN-IDOMTICXSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid
CID 23093240
(2S)-2-(6-hydroxyhexanoylamino)-3-naphthalen-1-ylpropanoic acid
CID 68734772
2-formamido-3-naphthalen-1-ylpropanoic acid
CID 23093218
(2S)-3-naphthalen-1-yl-2-(naphthalen-1-ylmethylamino)propanoic acid
CID 18728959
(2S)-3-naphthalen-1-yl-2-(propylsulfonylamino)propanoic acid
CID 67206691
(E)-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]hex-4-enoic acid
CID 120692896
(2R)-4-hydroxy-2-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 107823520
(2R)-2-(methylamino)-1-naphthalen-1-ylpentan-3-one
CID 142921923
(2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 2084038
(2R)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid
CID 2088738
(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoic acid
CID 70255832
(2S)-2-amino-7-(dodecanoylamino)-4-methyl-8-naphthalen-1-yl-6-oxooctanoic acid
CID 146421445

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-hex-3-enoyl]amino]-3-naphthalen-1-ylpropanoic acid?
The IUPAC name of (2S)-2-[[(E)-hex-3-enoyl]amino]-3-naphthalen-1-ylpropanoic acid (CID 68734078) is (2S)-2-[[(E)-hex-3-enoyl]amino]-3-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-hex-3-enoyl]amino]-3-naphthalen-1-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[(E)-hex-3-enoyl]amino]-3-naphthalen-1-ylpropanoic acid is CC/C=C/CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-hex-3-enoyl]amino]-3-naphthalen-1-ylpropanoic acid?
The InChIKey is TTYDWCNDGUDOFN-IDOMTICXSA-N. The full InChI is InChI=1S/C19H21NO3/c1-2-3-4-12-18(21)20-17(19(22)23)13-15-10-7-9-14-8-5-6-11-16(14)15/h3-11,17H,2,12-13H2,1H3,(H,20,21)(H,22,23)/b4-3+/t17-/m0/s1.
What are the key properties of (2S)-2-[[(E)-hex-3-enoyl]amino]-3-naphthalen-1-ylpropanoic acid?
(2S)-2-[[(E)-hex-3-enoyl]amino]-3-naphthalen-1-ylpropanoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-hex-3-enoyl]amino]-3-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 68734078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).