heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

C21H33NO4 — CID 91699768

IUPACheptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCCCCCCOC(=O)C(NC(=O)OCc1ccccc1)C(C)CC
InChIInChI=1S/C21H33NO4/c1-4-6-7-8-12-15-25-20(23)19(17(3)5-2)22-21(24)26-16-18-13-10-9-11-14-18/h9-11,13-14,17,19H,4-8,12,15-16H2,1-3H3,(H,22,24)
InChIKeyPABFITJPNABYMR-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.84
Rot. Bonds12

About heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 91699768) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameheptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID91699768
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Nameheptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCCCCCCOC(=O)C(NC(=O)OCc1ccccc1)C(C)CC
InChIInChI=1S/C21H33NO4/c1-4-6-7-8-12-15-25-20(23)19(17(3)5-2)22-21(24)26-16-18-13-10-9-11-14-18/h9-11,13-14,17,19H,4-8,12,15-16H2,1-3H3,(H,22,24)
InChIKeyPABFITJPNABYMR-UHFFFAOYSA-N
XLogP4.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.84
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

2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139931550
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
benzyl N-[(4S)-3-methyl-5-oxoundecan-4-yl]carbamate
CID 10688108
2-(iodomethoxycarbonyloxy)ethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 23387349
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 71336674
undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840
dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424684
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate
CID 69427612
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 71336673
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477

Frequently Asked Questions

What is the IUPAC name of heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 91699768) is heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is CCCCCCCOC(=O)C(NC(=O)OCc1ccccc1)C(C)CC.
What is the InChIKey of heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is PABFITJPNABYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-4-6-7-8-12-15-25-20(23)19(17(3)5-2)22-21(24)26-16-18-13-10-9-11-14-18/h9-11,13-14,17,19H,4-8,12,15-16H2,1-3H3,(H,22,24).
What are the key properties of heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 363.50 g/mol, XLogP of 4.84, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 91699768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).