4-[[(2S)-2-aminopropanoyl]amino]-N-[1-(4-ethoxyphenyl)ethyl]butanamide

C17H27N3O3 — CID 119345046

IUPAC4-[[(2S)-2-aminopropanoyl]amino]-N-[1-(4-ethoxyphenyl)ethyl]butanamide
SMILESCCOc1ccc(C(C)NC(=O)CCCNC(=O)[C@H](C)N)cc1
InChIInChI=1S/C17H27N3O3/c1-4-23-15-9-7-14(8-10-15)13(3)20-16(21)6-5-11-19-17(22)12(2)18/h7-10,12-13H,4-6,11,18H2,1-3H3,(H,19,22)(H,20,21)/t12-,13?/m0/s1
InChIKeyVOQIUNJYSMBQOK-UEWDXFNNSA-N
MW321.42 g/mol
LogP1.51
Rot. Bonds9

About 4-[[(2S)-2-aminopropanoyl]amino]-N-[1-(4-ethoxyphenyl)ethyl]butanamide

4-[[(2S)-2-aminopropanoyl]amino]-N-[1-(4-ethoxyphenyl)ethyl]butanamide (PubChem CID 119345046) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[[(2S)-2-aminopropanoyl]amino]-N-[1-(4-ethoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-[[(2S)-2-aminopropanoyl]amino]-N-[1-(4-ethoxyphenyl)ethyl]butanamide
PubChem CID119345046
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name4-[[(2S)-2-aminopropanoyl]amino]-N-[1-(4-ethoxyphenyl)ethyl]butanamide
SMILESCCOc1ccc(C(C)NC(=O)CCCNC(=O)[C@H](C)N)cc1
InChIInChI=1S/C17H27N3O3/c1-4-23-15-9-7-14(8-10-15)13(3)20-16(21)6-5-11-19-17(22)12(2)18/h7-10,12-13H,4-6,11,18H2,1-3H3,(H,19,22)(H,20,21)/t12-,13?/m0/s1
InChIKeyVOQIUNJYSMBQOK-UEWDXFNNSA-N
XLogP1.51
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]benzamide
CID 119946012
3-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]cyclohexane-1-carboxamide;hydrochloride
CID 119821255
2-amino-N-[1-(4-ethoxyphenyl)ethyl]butanamide
CID 43713696
N-[1-(4-ethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)propanamide
CID 51292726
(2S)-2-amino-N-[1-(4-ethoxyphenyl)ethyl]-3-methylpentanamide
CID 61174084
2-amino-N-[1-(4-ethoxyphenyl)ethyl]hexanamide
CID 60854414
4-(methylamino)-N-[1-[4-(2-methylpropoxy)phenyl]ethyl]butanamide;hydrochloride
CID 119815204
2-ethoxy-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 60706778
N-[1-(3-ethoxyphenyl)ethyl]-4-(methylamino)butanamide
CID 119745540
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-pyridin-2-ylbutanamide
CID 95275156
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-(methylamino)butanamide
CID 81364091
2-(tert-butylamino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 47844270

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-aminopropanoyl]amino]-N-[1-(4-ethoxyphenyl)ethyl]butanamide?
The IUPAC name of 4-[[(2S)-2-aminopropanoyl]amino]-N-[1-(4-ethoxyphenyl)ethyl]butanamide (CID 119345046) is 4-[[(2S)-2-aminopropanoyl]amino]-N-[1-(4-ethoxyphenyl)ethyl]butanamide.
What is the SMILES notation for 4-[[(2S)-2-aminopropanoyl]amino]-N-[1-(4-ethoxyphenyl)ethyl]butanamide?
The canonical SMILES for 4-[[(2S)-2-aminopropanoyl]amino]-N-[1-(4-ethoxyphenyl)ethyl]butanamide is CCOc1ccc(C(C)NC(=O)CCCNC(=O)[C@H](C)N)cc1.
What is the InChIKey of 4-[[(2S)-2-aminopropanoyl]amino]-N-[1-(4-ethoxyphenyl)ethyl]butanamide?
The InChIKey is VOQIUNJYSMBQOK-UEWDXFNNSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-4-23-15-9-7-14(8-10-15)13(3)20-16(21)6-5-11-19-17(22)12(2)18/h7-10,12-13H,4-6,11,18H2,1-3H3,(H,19,22)(H,20,21)/t12-,13?/m0/s1.
What are the key properties of 4-[[(2S)-2-aminopropanoyl]amino]-N-[1-(4-ethoxyphenyl)ethyl]butanamide?
4-[[(2S)-2-aminopropanoyl]amino]-N-[1-(4-ethoxyphenyl)ethyl]butanamide has a molecular weight of 321.42 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-aminopropanoyl]amino]-N-[1-(4-ethoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 119345046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).