tert-butyl (2S)-2-(methylamino)-6-(phenacylamino)hexanoate

C19H30N2O3 — CID 71275657

IUPACtert-butyl (2S)-2-(methylamino)-6-(phenacylamino)hexanoate
SMILESCN[C@@H](CCCCNCC(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O3/c1-19(2,3)24-18(23)16(20-4)12-8-9-13-21-14-17(22)15-10-6-5-7-11-15/h5-7,10-11,16,20-21H,8-9,12-14H2,1-4H3/t16-/m0/s1
InChIKeyXYTLGNGWPMRYNC-INIZCTEOSA-N
MW334.46 g/mol
LogP2.56
Rot. Bonds10

About tert-butyl (2S)-2-(methylamino)-6-(phenacylamino)hexanoate

tert-butyl (2S)-2-(methylamino)-6-(phenacylamino)hexanoate (PubChem CID 71275657) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-(methylamino)-6-(phenacylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(methylamino)-6-(phenacylamino)hexanoate
PubChem CID71275657
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Nametert-butyl (2S)-2-(methylamino)-6-(phenacylamino)hexanoate
SMILESCN[C@@H](CCCCNCC(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O3/c1-19(2,3)24-18(23)16(20-4)12-8-9-13-21-14-17(22)15-10-6-5-7-11-15/h5-7,10-11,16,20-21H,8-9,12-14H2,1-4H3/t16-/m0/s1
InChIKeyXYTLGNGWPMRYNC-INIZCTEOSA-N
XLogP2.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-(methylamino)-6-(phenacylamino)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2,6-bis(methylamino)hexanoate
CID 59397454
(2R)-2-methyl-5-(phenacylamino)pentanoic acid
CID 118133420
tert-butyl 3-[(5-hydroxy-4-oxopentyl)carbamoyl]-7-(phenacylamino)heptanoate
CID 159663662
2-(hexylamino)-1-phenylethanone
CID 82101185
2-(4-hydroxybutylamino)-1-phenylethanone
CID 15748500
tert-butyl 2-[(4-benzamidophenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 21348257
5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate
CID 18472196
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid
CID 176600849
[[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate
CID 169437028
tert-butyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 71275618
methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122173697
(4S)-4-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58427308

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(methylamino)-6-(phenacylamino)hexanoate?
The IUPAC name of tert-butyl (2S)-2-(methylamino)-6-(phenacylamino)hexanoate (CID 71275657) is tert-butyl (2S)-2-(methylamino)-6-(phenacylamino)hexanoate.
What is the SMILES notation for tert-butyl (2S)-2-(methylamino)-6-(phenacylamino)hexanoate?
The canonical SMILES for tert-butyl (2S)-2-(methylamino)-6-(phenacylamino)hexanoate is CN[C@@H](CCCCNCC(=O)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(methylamino)-6-(phenacylamino)hexanoate?
The InChIKey is XYTLGNGWPMRYNC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-19(2,3)24-18(23)16(20-4)12-8-9-13-21-14-17(22)15-10-6-5-7-11-15/h5-7,10-11,16,20-21H,8-9,12-14H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(methylamino)-6-(phenacylamino)hexanoate?
tert-butyl (2S)-2-(methylamino)-6-(phenacylamino)hexanoate has a molecular weight of 334.46 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(methylamino)-6-(phenacylamino)hexanoate is sourced from PubChem (CID 71275657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).