heptyl 3-methyl-2-(propoxycarbonylamino)butanoate

C16H31NO4 — CID 6424369

IUPACheptyl 3-methyl-2-(propoxycarbonylamino)butanoate
SMILESCCCCCCCOC(=O)C(NC(=O)OCCC)C(C)C
InChIInChI=1S/C16H31NO4/c1-5-7-8-9-10-12-20-15(18)14(13(3)4)17-16(19)21-11-6-2/h13-14H,5-12H2,1-4H3,(H,17,19)
InChIKeyCQQMGNRZIQSAOU-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.66
Rot. Bonds11

About heptyl 3-methyl-2-(propoxycarbonylamino)butanoate

heptyl 3-methyl-2-(propoxycarbonylamino)butanoate (PubChem CID 6424369) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is heptyl 3-methyl-2-(propoxycarbonylamino)butanoate.

Molecular Properties

Compound Nameheptyl 3-methyl-2-(propoxycarbonylamino)butanoate
PubChem CID6424369
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Nameheptyl 3-methyl-2-(propoxycarbonylamino)butanoate
SMILESCCCCCCCOC(=O)C(NC(=O)OCCC)C(C)C
InChIInChI=1S/C16H31NO4/c1-5-7-8-9-10-12-20-15(18)14(13(3)4)17-16(19)21-11-6-2/h13-14H,5-12H2,1-4H3,(H,17,19)
InChIKeyCQQMGNRZIQSAOU-UHFFFAOYSA-N
XLogP3.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.66
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 (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
CID 20837206
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
propyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424364
dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424684
3-methyl-2-(tetradecoxycarbonylamino)butanoic acid
CID 18699362
hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 91722408
dodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate
CID 91721604
tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780
butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
CID 131967474
pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90819509
dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate
CID 91730145
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023

Frequently Asked Questions

What is the IUPAC name of heptyl 3-methyl-2-(propoxycarbonylamino)butanoate?
The IUPAC name of heptyl 3-methyl-2-(propoxycarbonylamino)butanoate (CID 6424369) is heptyl 3-methyl-2-(propoxycarbonylamino)butanoate.
What is the SMILES notation for heptyl 3-methyl-2-(propoxycarbonylamino)butanoate?
The canonical SMILES for heptyl 3-methyl-2-(propoxycarbonylamino)butanoate is CCCCCCCOC(=O)C(NC(=O)OCCC)C(C)C.
What is the InChIKey of heptyl 3-methyl-2-(propoxycarbonylamino)butanoate?
The InChIKey is CQQMGNRZIQSAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-5-7-8-9-10-12-20-15(18)14(13(3)4)17-16(19)21-11-6-2/h13-14H,5-12H2,1-4H3,(H,17,19).
What are the key properties of heptyl 3-methyl-2-(propoxycarbonylamino)butanoate?
heptyl 3-methyl-2-(propoxycarbonylamino)butanoate has a molecular weight of 301.43 g/mol, XLogP of 3.66, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3-methyl-2-(propoxycarbonylamino)butanoate is sourced from PubChem (CID 6424369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).