decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate

C19H37NO4 — CID 20837206

IUPACdecyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
SMILESCCCCCCCCCCOC(=O)[C@@H](NC(=O)OCCC)C(C)C
InChIInChI=1S/C19H37NO4/c1-5-7-8-9-10-11-12-13-15-23-18(21)17(16(3)4)20-19(22)24-14-6-2/h16-17H,5-15H2,1-4H3,(H,20,22)/t17-/m0/s1
InChIKeyFEAHYCCDNYBMIB-KRWDZBQOSA-N
MW343.51 g/mol
LogP4.83
Rot. Bonds14

About decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate

decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate (PubChem CID 20837206) has the molecular formula C19H37NO4 and a molecular weight of 343.51 g/mol. Its IUPAC name is decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate.

Molecular Properties

Compound Namedecyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
PubChem CID20837206
Molecular FormulaC19H37NO4
Molecular Weight343.51 g/mol
Exact Mass343.27
IUPAC Namedecyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
SMILESCCCCCCCCCCOC(=O)[C@@H](NC(=O)OCCC)C(C)C
InChIInChI=1S/C19H37NO4/c1-5-7-8-9-10-11-12-13-15-23-18(21)17(16(3)4)20-19(22)24-14-6-2/h16-17H,5-15H2,1-4H3,(H,20,22)/t17-/m0/s1
InChIKeyFEAHYCCDNYBMIB-KRWDZBQOSA-N
XLogP4.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.83
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
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
propyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424364
dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424684
3-methyl-2-(tetradecoxycarbonylamino)butanoic acid
CID 18699362
hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 91722408
dodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate
CID 91721604
tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780
butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
CID 131967474
pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90819509
dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate
CID 91730145
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023

Frequently Asked Questions

What is the IUPAC name of decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate?
The IUPAC name of decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate (CID 20837206) is decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate.
What is the SMILES notation for decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate?
The canonical SMILES for decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate is CCCCCCCCCCOC(=O)[C@@H](NC(=O)OCCC)C(C)C.
What is the InChIKey of decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate?
The InChIKey is FEAHYCCDNYBMIB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H37NO4/c1-5-7-8-9-10-11-12-13-15-23-18(21)17(16(3)4)20-19(22)24-14-6-2/h16-17H,5-15H2,1-4H3,(H,20,22)/t17-/m0/s1.
What are the key properties of decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate?
decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate has a molecular weight of 343.51 g/mol, XLogP of 4.83, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate is sourced from PubChem (CID 20837206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).