ethane;2-(ethylamino)-3-(octadecanoylamino)propanoic acid

C25H52N2O3 — CID 177324987

IUPACethane;2-(ethylamino)-3-(octadecanoylamino)propanoic acid
SMILESCC.CCCCCCCCCCCCCCCCCC(=O)NCC(NCC)C(=O)O
InChIInChI=1S/C23H46N2O3.C2H6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)25-20-21(23(27)28)24-4-2;1-2/h21,24H,3-20H2,1-2H3,(H,25,26)(H,27,28);1-2H3
InChIKeyUXPZBBDGKNMJPB-UHFFFAOYSA-N
MW428.70 g/mol
LogP6.45
Rot. Bonds21

About ethane;2-(ethylamino)-3-(octadecanoylamino)propanoic acid

ethane;2-(ethylamino)-3-(octadecanoylamino)propanoic acid (PubChem CID 177324987) has the molecular formula C25H52N2O3 and a molecular weight of 428.70 g/mol. Its IUPAC name is ethane;2-(ethylamino)-3-(octadecanoylamino)propanoic acid.

Molecular Properties

Compound Nameethane;2-(ethylamino)-3-(octadecanoylamino)propanoic acid
PubChem CID177324987
Molecular FormulaC25H52N2O3
Molecular Weight428.70 g/mol
Exact Mass428.40
IUPAC Nameethane;2-(ethylamino)-3-(octadecanoylamino)propanoic acid
SMILESCC.CCCCCCCCCCCCCCCCCC(=O)NCC(NCC)C(=O)O
InChIInChI=1S/C23H46N2O3.C2H6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)25-20-21(23(27)28)24-4-2;1-2/h21,24H,3-20H2,1-2H3,(H,25,26)(H,27,28);1-2H3
InChIKeyUXPZBBDGKNMJPB-UHFFFAOYSA-N
XLogP6.45
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethylhexadecanamide
CID 18377756
N-ethyltridecanamide
CID 23297417
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(octadecanoylamino)propanoic acid
CID 175560019
N-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide
CID 130353709
2-[(heptanoylamino)methyl]pentanoic acid
CID 65218946
3-methyl-2-[(octanoylamino)methyl]butanoic acid
CID 65215548
N-(3-amino-2-methyl-3-sulfanylidenepropyl)dodecanamide
CID 65450102
N-(2-hydroxypropyl)nonadecanamide
CID 102118860
N-(2-aminopropyl)octadecanamide
CID 86003506
12-hydroxy-N-(2-hydroxyhexyl)octadecanamide
CID 22735081
4-(decanoylamino)-3-hydroxybutanoic acid
CID 23163718
N,N'-diethylnonanediamide
CID 89048639

Frequently Asked Questions

What is the IUPAC name of ethane;2-(ethylamino)-3-(octadecanoylamino)propanoic acid?
The IUPAC name of ethane;2-(ethylamino)-3-(octadecanoylamino)propanoic acid (CID 177324987) is ethane;2-(ethylamino)-3-(octadecanoylamino)propanoic acid.
What is the SMILES notation for ethane;2-(ethylamino)-3-(octadecanoylamino)propanoic acid?
The canonical SMILES for ethane;2-(ethylamino)-3-(octadecanoylamino)propanoic acid is CC.CCCCCCCCCCCCCCCCCC(=O)NCC(NCC)C(=O)O.
What is the InChIKey of ethane;2-(ethylamino)-3-(octadecanoylamino)propanoic acid?
The InChIKey is UXPZBBDGKNMJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2O3.C2H6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)25-20-21(23(27)28)24-4-2;1-2/h21,24H,3-20H2,1-2H3,(H,25,26)(H,27,28);1-2H3.
What are the key properties of ethane;2-(ethylamino)-3-(octadecanoylamino)propanoic acid?
ethane;2-(ethylamino)-3-(octadecanoylamino)propanoic acid has a molecular weight of 428.70 g/mol, XLogP of 6.45, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(ethylamino)-3-(octadecanoylamino)propanoic acid is sourced from PubChem (CID 177324987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).