hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate

C20H31NO4 — CID 6420854

IUPAChexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
SMILESCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)OCC(C)C
InChIInChI=1S/C20H31NO4/c1-4-5-6-10-13-24-19(22)18(14-17-11-8-7-9-12-17)21-20(23)25-15-16(2)3/h7-9,11-12,16,18H,4-6,10,13-15H2,1-3H3,(H,21,23)
InChIKeyKGDVCJXMXIXOEN-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.10
Rot. Bonds11

About hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate

hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate (PubChem CID 6420854) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namehexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
PubChem CID6420854
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Namehexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
SMILESCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)OCC(C)C
InChIInChI=1S/C20H31NO4/c1-4-5-6-10-13-24-19(22)18(14-17-11-8-7-9-12-17)21-20(23)25-15-16(2)3/h7-9,11-12,16,18H,4-6,10,13-15H2,1-3H3,(H,21,23)
InChIKeyKGDVCJXMXIXOEN-UHFFFAOYSA-N
XLogP4.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420858
octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836705
butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836709
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 6423297
dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate
CID 91719450
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 91719524
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 56675782
pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837436
octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 59129614

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate?
The IUPAC name of hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate (CID 6420854) is hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate.
What is the SMILES notation for hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate?
The canonical SMILES for hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate is CCCCCCOC(=O)C(Cc1ccccc1)NC(=O)OCC(C)C.
What is the InChIKey of hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate?
The InChIKey is KGDVCJXMXIXOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-4-5-6-10-13-24-19(22)18(14-17-11-8-7-9-12-17)21-20(23)25-15-16(2)3/h7-9,11-12,16,18H,4-6,10,13-15H2,1-3H3,(H,21,23).
What are the key properties of hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate?
hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate has a molecular weight of 349.47 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 6420854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).