ethyl 2-[3-cyanopropyl-[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]acetate

C24H29N3O4 — CID 10598383

IUPACethyl 2-[3-cyanopropyl-[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]acetate
SMILESCCOC(=O)CN(CCCC#N)C(=O)[C@@H](NC(=O)c1ccc2ccccc2c1)C(C)C
InChIInChI=1S/C24H29N3O4/c1-4-31-21(28)16-27(14-8-7-13-25)24(30)22(17(2)3)26-23(29)20-12-11-18-9-5-6-10-19(18)15-20/h5-6,9-12,15,17,22H,4,7-8,14,16H2,1-3H3,(H,26,29)/t22-/m0/s1
InChIKeyLTNWARRDYNPXLI-QFIPXVFZSA-N
MW423.51 g/mol
LogP3.29
Rot. Bonds10

About ethyl 2-[3-cyanopropyl-[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]acetate

ethyl 2-[3-cyanopropyl-[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]acetate (PubChem CID 10598383) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is ethyl 2-[3-cyanopropyl-[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-cyanopropyl-[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]acetate
PubChem CID10598383
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Nameethyl 2-[3-cyanopropyl-[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]acetate
SMILESCCOC(=O)CN(CCCC#N)C(=O)[C@@H](NC(=O)c1ccc2ccccc2c1)C(C)C
InChIInChI=1S/C24H29N3O4/c1-4-31-21(28)16-27(14-8-7-13-25)24(30)22(17(2)3)26-23(29)20-12-11-18-9-5-6-10-19(18)15-20/h5-6,9-12,15,17,22H,4,7-8,14,16H2,1-3H3,(H,26,29)/t22-/m0/s1
InChIKeyLTNWARRDYNPXLI-QFIPXVFZSA-N
XLogP3.29
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-cyanopropyl-[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyanopropyl-[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]acetate?
The IUPAC name of ethyl 2-[3-cyanopropyl-[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]acetate (CID 10598383) is ethyl 2-[3-cyanopropyl-[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[3-cyanopropyl-[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[3-cyanopropyl-[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]acetate is CCOC(=O)CN(CCCC#N)C(=O)[C@@H](NC(=O)c1ccc2ccccc2c1)C(C)C.
What is the InChIKey of ethyl 2-[3-cyanopropyl-[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]acetate?
The InChIKey is LTNWARRDYNPXLI-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-4-31-21(28)16-27(14-8-7-13-25)24(30)22(17(2)3)26-23(29)20-12-11-18-9-5-6-10-19(18)15-20/h5-6,9-12,15,17,22H,4,7-8,14,16H2,1-3H3,(H,26,29)/t22-/m0/s1.
What are the key properties of ethyl 2-[3-cyanopropyl-[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]acetate?
ethyl 2-[3-cyanopropyl-[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]acetate has a molecular weight of 423.51 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-cyanopropyl-[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]acetate is sourced from PubChem (CID 10598383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).