hexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate

C14H27NO4 — CID 20837053

IUPAChexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
SMILESCCCCCCOC(=O)[C@@H](NC(=O)OC)C(C)CC
InChIInChI=1S/C14H27NO4/c1-5-7-8-9-10-19-13(16)12(11(3)6-2)15-14(17)18-4/h11-12H,5-10H2,1-4H3,(H,15,17)/t11?,12-/m0/s1
InChIKeyWJOUWINMNSGOGF-KIYNQFGBSA-N
MW273.37 g/mol
LogP2.88
Rot. Bonds9

About hexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate

hexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate (PubChem CID 20837053) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is hexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate.

Molecular Properties

Compound Namehexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
PubChem CID20837053
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Namehexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
SMILESCCCCCCOC(=O)[C@@H](NC(=O)OC)C(C)CC
InChIInChI=1S/C14H27NO4/c1-5-7-8-9-10-19-13(16)12(11(3)6-2)15-14(17)18-4/h11-12H,5-10H2,1-4H3,(H,15,17)/t11?,12-/m0/s1
InChIKeyWJOUWINMNSGOGF-KIYNQFGBSA-N
XLogP2.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.88
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-(methoxycarbonylamino)-3-methylpentanoate
CID 20837054
dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate
CID 91730145
dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424684
decyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
CID 6424613
heptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
CID 6424610
dodecyl (2S)-2-(methoxycarbonylamino)propanoate
CID 20836777
butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
CID 131967474
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 91699768
heptyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424369
decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
CID 20837206
decyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423225

Frequently Asked Questions

What is the IUPAC name of hexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate?
The IUPAC name of hexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate (CID 20837053) is hexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate.
What is the SMILES notation for hexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate?
The canonical SMILES for hexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate is CCCCCCOC(=O)[C@@H](NC(=O)OC)C(C)CC.
What is the InChIKey of hexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate?
The InChIKey is WJOUWINMNSGOGF-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H27NO4/c1-5-7-8-9-10-19-13(16)12(11(3)6-2)15-14(17)18-4/h11-12H,5-10H2,1-4H3,(H,15,17)/t11?,12-/m0/s1.
What are the key properties of hexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate?
hexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate has a molecular weight of 273.37 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate is sourced from PubChem (CID 20837053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).