hexyl 3-[[3-oxo-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate

C26H34N2O5 — CID 173400606

IUPAChexyl 3-[[3-oxo-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate
SMILESCCCCCCOC(=O)CCNCC(NC(=O)OCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C26H34N2O5/c1-2-3-4-11-18-32-24(29)16-17-27-19-23(25(30)22-14-9-6-10-15-22)28-26(31)33-20-21-12-7-5-8-13-21/h5-10,12-15,23,27H,2-4,11,16-20H2,1H3,(H,28,31)
InChIKeyDSCPLKMDYPQAJG-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.27
Rot. Bonds15

About hexyl 3-[[3-oxo-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate

hexyl 3-[[3-oxo-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate (PubChem CID 173400606) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is hexyl 3-[[3-oxo-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate.

Molecular Properties

Compound Namehexyl 3-[[3-oxo-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate
PubChem CID173400606
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Namehexyl 3-[[3-oxo-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate
SMILESCCCCCCOC(=O)CCNCC(NC(=O)OCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C26H34N2O5/c1-2-3-4-11-18-32-24(29)16-17-27-19-23(25(30)22-14-9-6-10-15-22)28-26(31)33-20-21-12-7-5-8-13-21/h5-10,12-15,23,27H,2-4,11,16-20H2,1H3,(H,28,31)
InChIKeyDSCPLKMDYPQAJG-UHFFFAOYSA-N
XLogP4.27
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 71336674
undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840
4-O-benzyl 1-O-octyl butanedioate
CID 528266
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 71336673
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 91699712
benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate
CID 10781916
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 91699768

Frequently Asked Questions

What is the IUPAC name of hexyl 3-[[3-oxo-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate?
The IUPAC name of hexyl 3-[[3-oxo-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate (CID 173400606) is hexyl 3-[[3-oxo-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate.
What is the SMILES notation for hexyl 3-[[3-oxo-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate?
The canonical SMILES for hexyl 3-[[3-oxo-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate is CCCCCCOC(=O)CCNCC(NC(=O)OCc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of hexyl 3-[[3-oxo-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate?
The InChIKey is DSCPLKMDYPQAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-2-3-4-11-18-32-24(29)16-17-27-19-23(25(30)22-14-9-6-10-15-22)28-26(31)33-20-21-12-7-5-8-13-21/h5-10,12-15,23,27H,2-4,11,16-20H2,1H3,(H,28,31).
What are the key properties of hexyl 3-[[3-oxo-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate?
hexyl 3-[[3-oxo-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate has a molecular weight of 454.57 g/mol, XLogP of 4.27, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-[[3-oxo-3-phenyl-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate is sourced from PubChem (CID 173400606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).