octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate

C19H29NO4 — CID 91699627

IUPACoctyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCCCCCCOC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H29NO4/c1-3-4-5-6-7-11-14-23-18(21)16(2)20-19(22)24-15-17-12-9-8-10-13-17/h8-10,12-13,16H,3-7,11,14-15H2,1-2H3,(H,20,22)/t16-/m0/s1
InChIKeyFMQNLTOKTUQVOE-INIZCTEOSA-N
MW335.44 g/mol
LogP4.20
Rot. Bonds11

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

octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 91699627) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameoctyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID91699627
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Nameoctyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCCCCCCOC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H29NO4/c1-3-4-5-6-7-11-14-23-18(21)16(2)20-19(22)24-15-17-12-9-8-10-13-17/h8-10,12-13,16H,3-7,11,14-15H2,1-2H3,(H,20,22)/t16-/m0/s1
InChIKeyFMQNLTOKTUQVOE-INIZCTEOSA-N
XLogP4.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.20
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

pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
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 octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate (CID 91699627) is octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate is CCCCCCCCOC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is FMQNLTOKTUQVOE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29NO4/c1-3-4-5-6-7-11-14-23-18(21)16(2)20-19(22)24-15-17-12-9-8-10-13-17/h8-10,12-13,16H,3-7,11,14-15H2,1-2H3,(H,20,22)/t16-/m0/s1.
What are the key properties of octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate?
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 335.44 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 91699627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).