pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate

C26H43NO4 — CID 91699643

IUPACpentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-30-25(28)23(2)27-26(29)31-22-24-19-16-15-17-20-24/h15-17,19-20,23H,3-14,18,21-22H2,1-2H3,(H,27,29)/t23-/m0/s1
InChIKeyPEFFVVWQXMNDFF-QHCPKHFHSA-N
MW433.63 g/mol
LogP6.94
Rot. Bonds18

About pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate

pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 91699643) has the molecular formula C26H43NO4 and a molecular weight of 433.63 g/mol. Its IUPAC name is pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namepentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID91699643
Molecular FormulaC26H43NO4
Molecular Weight433.63 g/mol
Exact Mass433.32
IUPAC Namepentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-30-25(28)23(2)27-26(29)31-22-24-19-16-15-17-20-24/h15-17,19-20,23H,3-14,18,21-22H2,1-2H3,(H,27,29)/t23-/m0/s1
InChIKeyPEFFVVWQXMNDFF-QHCPKHFHSA-N
XLogP6.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.63
LogP ≤ 56.94
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

octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 91699768
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 71336674
undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 71336673
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
heptyl 2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 91699712
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
hexyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 162388160

Frequently Asked Questions

What is the IUPAC name of pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate (CID 91699643) is pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate is CCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is PEFFVVWQXMNDFF-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-30-25(28)23(2)27-26(29)31-22-24-19-16-15-17-20-24/h15-17,19-20,23H,3-14,18,21-22H2,1-2H3,(H,27,29)/t23-/m0/s1.
What are the key properties of pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate?
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 433.63 g/mol, XLogP of 6.94, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 91699643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).