disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)

C38H68N2Na2O10 — CID 140516830

IUPACdisodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
SMILESCCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].CCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C19H35NO5.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-18(23)25-19(24)16(20)14-15-17(21)22;;/h2*16H,2-15,20H2,1H3,(H,21,22);;/q;;2*+1/p-2/t2*16-;;/m00../s1
InChIKeyCMFAPWLINBITFR-DDZMJONUSA-L
MW758.95 g/mol
LogP-0.76
Rot. Bonds32

About disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)

disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate) (PubChem CID 140516830) has the molecular formula C38H68N2Na2O10 and a molecular weight of 758.95 g/mol. Its IUPAC name is disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate).

Molecular Properties

Compound Namedisodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
PubChem CID140516830
Molecular FormulaC38H68N2Na2O10
Molecular Weight758.95 g/mol
Exact Mass758.47
IUPAC Namedisodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
SMILESCCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].CCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C19H35NO5.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-18(23)25-19(24)16(20)14-15-17(21)22;;/h2*16H,2-15,20H2,1H3,(H,21,22);;/q;;2*+1/p-2/t2*16-;;/m00../s1
InChIKeyCMFAPWLINBITFR-DDZMJONUSA-L
XLogP-0.76
TPSA219.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.95
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate) 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

sodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate
CID 53472006
sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate
CID 87091450
sodium (4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate
CID 57349620
sodium 4-amino-5-icosanoyloxy-5-oxopentanoate
CID 175190767
disodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate)
CID 175234729
magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate)
CID 76519147
potassium (4R)-4-amino-5-octadecanoyloxy-5-oxopentanoate
CID 90103272
magnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
CID 176590264
dipotassium bis((4S)-4-amino-5-hexanoyloxy-5-oxopentanoate)
CID 142746686
sodium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol
CID 175411211
sodium (4S)-4-amino-5-[(Z)-octadec-9-enoyl]oxy-5-oxopentanoate
CID 140782213
potassium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol
CID 174756989

Frequently Asked Questions

What is the IUPAC name of disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)?
The IUPAC name of disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate) (CID 140516830) is disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate).
What is the SMILES notation for disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)?
The canonical SMILES for disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate) is CCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].CCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)?
The InChIKey is CMFAPWLINBITFR-DDZMJONUSA-L. The full InChI is InChI=1S/2C19H35NO5.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-18(23)25-19(24)16(20)14-15-17(21)22;;/h2*16H,2-15,20H2,1H3,(H,21,22);;/q;;2*+1/p-2/t2*16-;;/m00../s1.
What are the key properties of disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)?
disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate) has a molecular weight of 758.95 g/mol, XLogP of -0.76, 32 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate) is sourced from PubChem (CID 140516830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).