CID 160842704

C19H29NNaO3 — CID 160842704

IUPAC—
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.[Na]
InChIInChI=1S/C19H29NO3.Na/c1-2-3-4-5-6-7-11-14-18(21)20-17(19(22)23)15-16-12-9-8-10-13-16;/h8-10,12-13,17H,2-7,11,14-15H2,1H3,(H,20,21)(H,22,23);/t17-;/m0./s1
InChIKeySIFVSHXNUMJPMN-LMOVPXPDSA-N
MW342.44 g/mol
LogP3.56
Rot. Bonds12

About CID 160842704

CID 160842704 (PubChem CID 160842704) has the molecular formula C19H29NNaO3 and a molecular weight of 342.44 g/mol.

Molecular Properties

Compound NameCID 160842704
PubChem CID160842704
Molecular FormulaC19H29NNaO3
Molecular Weight342.44 g/mol
Exact Mass342.20
IUPAC Name—
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.[Na]
InChIInChI=1S/C19H29NO3.Na/c1-2-3-4-5-6-7-11-14-18(21)20-17(19(22)23)15-16-12-9-8-10-13-16;/h8-10,12-13,17H,2-7,11,14-15H2,1H3,(H,20,21)(H,22,23);/t17-;/m0./s1
InChIKeySIFVSHXNUMJPMN-LMOVPXPDSA-N
XLogP3.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
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(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
(2S)-2-[[(2S)-3-methyl-2-(octanoylamino)butanoyl]amino]-3-phenylpropanoic acid
CID 139697253

Frequently Asked Questions

What is the IUPAC name of CID 160842704?
The IUPAC name of CID 160842704 (CID 160842704) is not available.
What is the SMILES notation for CID 160842704?
The canonical SMILES for CID 160842704 is CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.[Na].
What is the InChIKey of CID 160842704?
The InChIKey is SIFVSHXNUMJPMN-LMOVPXPDSA-N. The full InChI is InChI=1S/C19H29NO3.Na/c1-2-3-4-5-6-7-11-14-18(21)20-17(19(22)23)15-16-12-9-8-10-13-16;/h8-10,12-13,17H,2-7,11,14-15H2,1H3,(H,20,21)(H,22,23);/t17-;/m0./s1.
What are the key properties of CID 160842704?
CID 160842704 has a molecular weight of 342.44 g/mol, XLogP of 3.56, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160842704 is sourced from PubChem (CID 160842704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).