tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate

C26H51NO3 — CID 129080018

IUPACtert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H51NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(28)27-23(21-22(2)3)25(29)30-26(4,5)6/h22-23H,7-21H2,1-6H3,(H,27,28)/t23-/m0/s1
InChIKeyKQPSZTNFACJUOV-QHCPKHFHSA-N
MW425.70 g/mol
LogP7.34
Rot. Bonds18

About tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate

tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate (PubChem CID 129080018) has the molecular formula C26H51NO3 and a molecular weight of 425.70 g/mol. Its IUPAC name is tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate
PubChem CID129080018
Molecular FormulaC26H51NO3
Molecular Weight425.70 g/mol
Exact Mass425.39
IUPAC Nametert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H51NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(28)27-23(21-22(2)3)25(29)30-26(4,5)6/h22-23H,7-21H2,1-6H3,(H,27,28)/t23-/m0/s1
InChIKeyKQPSZTNFACJUOV-QHCPKHFHSA-N
XLogP7.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.70
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
tert-butyl (2R)-2-(nonanoylamino)propanoate
CID 81004296
tert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate
CID 10753776
2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 141377961
tert-butyl 3-formamido-2-(octadecanoylamino)propanoate
CID 178135295
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 177324906
N-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide
CID 135364067

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate (CID 129080018) is tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate is CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate?
The InChIKey is KQPSZTNFACJUOV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H51NO3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(28)27-23(21-22(2)3)25(29)30-26(4,5)6/h22-23H,7-21H2,1-6H3,(H,27,28)/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate?
tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate has a molecular weight of 425.70 g/mol, XLogP of 7.34, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate is sourced from PubChem (CID 129080018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).