hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate

C20H31NO3 — CID 20837226

IUPAChexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate
SMILESCCCCCCOC(=O)[C@H](C)NC(=O)c1ccc(CCCC)cc1
InChIInChI=1S/C20H31NO3/c1-4-6-8-9-15-24-20(23)16(3)21-19(22)18-13-11-17(12-14-18)10-7-5-2/h11-14,16H,4-10,15H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyFNTCXASHEVHNLQ-INIZCTEOSA-N
MW333.47 g/mol
LogP4.27
Rot. Bonds11

About hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate

hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate (PubChem CID 20837226) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namehexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate
PubChem CID20837226
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Namehexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate
SMILESCCCCCCOC(=O)[C@H](C)NC(=O)c1ccc(CCCC)cc1
InChIInChI=1S/C20H31NO3/c1-4-6-8-9-15-24-20(23)16(3)21-19(22)18-13-11-17(12-14-18)10-7-5-2/h11-14,16H,4-10,15H2,1-3H3,(H,21,22)/t16-/m0/s1
InChIKeyFNTCXASHEVHNLQ-INIZCTEOSA-N
XLogP4.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate
CID 20836931
heptadecyl 2-[(4-fluorobenzoyl)amino]propanoate
CID 6424542
decyl (2S)-2-[(4-cyanobenzoyl)amino]propanoate
CID 102421811
butyl (2S)-2-benzamidopropanoate
CID 14654754
butyl 2-benzamidopropanoate
CID 14654753
octyl 4-butylbenzoate
CID 518663
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
heptyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836854
heptadecyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20837263
(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]propanoic acid
CID 90161880
N-(1-amino-1-iminopropan-2-yl)-4-octylbenzamide;hydrochloride
CID 75170820

Frequently Asked Questions

What is the IUPAC name of hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate?
The IUPAC name of hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate (CID 20837226) is hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate.
What is the SMILES notation for hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate?
The canonical SMILES for hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate is CCCCCCOC(=O)[C@H](C)NC(=O)c1ccc(CCCC)cc1.
What is the InChIKey of hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate?
The InChIKey is FNTCXASHEVHNLQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31NO3/c1-4-6-8-9-15-24-20(23)16(3)21-19(22)18-13-11-17(12-14-18)10-7-5-2/h11-14,16H,4-10,15H2,1-3H3,(H,21,22)/t16-/m0/s1.
What are the key properties of hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate?
hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate has a molecular weight of 333.47 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate is sourced from PubChem (CID 20837226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).