hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate

C16H31NO4 — CID 20837340

IUPAChexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
SMILESCCCCCCOC(=O)[C@@H](NC(=O)OCCCC)C(C)C
InChIInChI=1S/C16H31NO4/c1-5-7-9-10-12-20-15(18)14(13(3)4)17-16(19)21-11-8-6-2/h13-14H,5-12H2,1-4H3,(H,17,19)/t14-/m0/s1
InChIKeyXFQWKPHOUNTJKT-AWEZNQCLSA-N
MW301.43 g/mol
LogP3.66
Rot. Bonds11

About hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate

hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate (PubChem CID 20837340) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Namehexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
PubChem CID20837340
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Namehexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
SMILESCCCCCCOC(=O)[C@@H](NC(=O)OCCCC)C(C)C
InChIInChI=1S/C16H31NO4/c1-5-7-9-10-12-20-15(18)14(13(3)4)17-16(19)21-11-8-6-2/h13-14H,5-12H2,1-4H3,(H,17,19)/t14-/m0/s1
InChIKeyXFQWKPHOUNTJKT-AWEZNQCLSA-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

heptyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424369
decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
CID 20837206
3-methyl-2-(tetradecoxycarbonylamino)butanoic acid
CID 18699362
hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 91722408
butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
CID 131967474
dodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate
CID 91721604
propyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424364
dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424684
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90819509
dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate
CID 91730145
octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
CID 20837054

Frequently Asked Questions

What is the IUPAC name of hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate?
The IUPAC name of hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate (CID 20837340) is hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate.
What is the SMILES notation for hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate?
The canonical SMILES for hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate is CCCCCCOC(=O)[C@@H](NC(=O)OCCCC)C(C)C.
What is the InChIKey of hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate?
The InChIKey is XFQWKPHOUNTJKT-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H31NO4/c1-5-7-9-10-12-20-15(18)14(13(3)4)17-16(19)21-11-8-6-2/h13-14H,5-12H2,1-4H3,(H,17,19)/t14-/m0/s1.
What are the key properties of hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate?
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate 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 hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate is sourced from PubChem (CID 20837340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).