butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate

C11H21NO4 — CID 131967474

IUPACbutyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
SMILESCCCCOC(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C11H21NO4/c1-5-6-7-16-10(13)9(8(2)3)12-11(14)15-4/h8-9H,5-7H2,1-4H3,(H,12,14)/t9-/m0/s1
InChIKeyDMMZCBVZJSSPRY-VIFPVBQESA-N
MW231.29 g/mol
LogP1.71
Rot. Bonds6

About butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate

butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate (PubChem CID 131967474) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Namebutyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
PubChem CID131967474
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Namebutyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
SMILESCCCCOC(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C11H21NO4/c1-5-6-7-16-10(13)9(8(2)3)12-11(14)15-4/h8-9H,5-7H2,1-4H3,(H,12,14)/t9-/m0/s1
InChIKeyDMMZCBVZJSSPRY-VIFPVBQESA-N
XLogP1.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.71
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

hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90819509
decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
CID 20837206
heptyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424369
octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
CID 20837054
hexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
CID 20837053
propyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424364
butyl (2S)-3-methyl-2-(3-oxobutanoylamino)butanoate
CID 54507441
hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 91722408
dodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate
CID 91721604
dodecyl (2S)-2-(methoxycarbonylamino)propanoate
CID 20836777
butyl 2-(5-chloropentanoylamino)-3-methylbutanoate
CID 91696229

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate?
The IUPAC name of butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate (CID 131967474) is butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate.
What is the SMILES notation for butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate?
The canonical SMILES for butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate is CCCCOC(=O)[C@@H](NC(=O)OC)C(C)C.
What is the InChIKey of butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate?
The InChIKey is DMMZCBVZJSSPRY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21NO4/c1-5-6-7-16-10(13)9(8(2)3)12-11(14)15-4/h8-9H,5-7H2,1-4H3,(H,12,14)/t9-/m0/s1.
What are the key properties of butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate?
butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate has a molecular weight of 231.29 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate is sourced from PubChem (CID 131967474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).