(2R)-3-[[(2R)-2-carboxy-2-(hexadecanoylamino)ethyl]disulfanyl]-2-(hexadecanoylamino)propanoic acid

C38H72N2O6S2 — CID 14100099

IUPAC(2R)-3-[[(2R)-2-carboxy-2-(hexadecanoylamino)ethyl]disulfanyl]-2-(hexadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CSSC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C38H72N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(41)39-33(37(43)44)31-47-48-32-34(38(45)46)40-36(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H,39,41)(H,40,42)(H,43,44)(H,45,46)/t33-,34-/m0/s1
InChIKeyJIUGOZSZLYKDDH-HEVIKAOCSA-N
MW717.14 g/mol
LogP10.47
Rot. Bonds37

About (2R)-3-[[(2R)-2-carboxy-2-(hexadecanoylamino)ethyl]disulfanyl]-2-(hexadecanoylamino)propanoic acid

(2R)-3-[[(2R)-2-carboxy-2-(hexadecanoylamino)ethyl]disulfanyl]-2-(hexadecanoylamino)propanoic acid (PubChem CID 14100099) has the molecular formula C38H72N2O6S2 and a molecular weight of 717.14 g/mol. Its IUPAC name is (2R)-3-[[(2R)-2-carboxy-2-(hexadecanoylamino)ethyl]disulfanyl]-2-(hexadecanoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[(2R)-2-carboxy-2-(hexadecanoylamino)ethyl]disulfanyl]-2-(hexadecanoylamino)propanoic acid
PubChem CID14100099
Molecular FormulaC38H72N2O6S2
Molecular Weight717.14 g/mol
Exact Mass716.48
IUPAC Name(2R)-3-[[(2R)-2-carboxy-2-(hexadecanoylamino)ethyl]disulfanyl]-2-(hexadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CSSC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C38H72N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(41)39-33(37(43)44)31-47-48-32-34(38(45)46)40-36(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H,39,41)(H,40,42)(H,43,44)(H,45,46)/t33-,34-/m0/s1
InChIKeyJIUGOZSZLYKDDH-HEVIKAOCSA-N
XLogP10.47
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.14
LogP ≤ 510.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-3-[[(2R)-2-carboxy-2-(hexadecanoylamino)ethyl]disulfanyl]-2-(hexadecanoylamino)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Palmitoyl Alanine
CID 14961184
N-palmitoyl-L-methionine
CID 486207
N,N'-Bis(1-oxooctyl)-L-cystine
CID 21124886
N-(1-oxooctyl)-DL-methionine
CID 89492
(2S)-4-methylsulfanyl-2-(tetradecanoylamino)butanoic acid
CID 486204
Lauroylmethionine
CID 486206
N-Hexadecanoyl-D-alanine
CID 44423669
2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-3-fluoropropanoic acid
CID 76310065
N-octadecanoyl-alanine
CID 14210831
(S)-2-[7-((R)-2-Amino-3-mercapto-propionylamino)-heptanoylamino]-4-methylsulfanyl-butyric acid
CID 44326873
DL-Alanine, N,N'-(1,8-dioxo-1,8-octanediyl)bis-
CID 5747397
2,3-Bis(hexadecanoylamino)propanoic acid
CID 11028269

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2R)-2-carboxy-2-(hexadecanoylamino)ethyl]disulfanyl]-2-(hexadecanoylamino)propanoic acid?
The IUPAC name of (2R)-3-[[(2R)-2-carboxy-2-(hexadecanoylamino)ethyl]disulfanyl]-2-(hexadecanoylamino)propanoic acid (CID 14100099) is (2R)-3-[[(2R)-2-carboxy-2-(hexadecanoylamino)ethyl]disulfanyl]-2-(hexadecanoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-[[(2R)-2-carboxy-2-(hexadecanoylamino)ethyl]disulfanyl]-2-(hexadecanoylamino)propanoic acid?
The canonical SMILES for (2R)-3-[[(2R)-2-carboxy-2-(hexadecanoylamino)ethyl]disulfanyl]-2-(hexadecanoylamino)propanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CSSC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-3-[[(2R)-2-carboxy-2-(hexadecanoylamino)ethyl]disulfanyl]-2-(hexadecanoylamino)propanoic acid?
The InChIKey is JIUGOZSZLYKDDH-HEVIKAOCSA-N. The full InChI is InChI=1S/C38H72N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(41)39-33(37(43)44)31-47-48-32-34(38(45)46)40-36(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3,(H,39,41)(H,40,42)(H,43,44)(H,45,46)/t33-,34-/m0/s1.
What are the key properties of (2R)-3-[[(2R)-2-carboxy-2-(hexadecanoylamino)ethyl]disulfanyl]-2-(hexadecanoylamino)propanoic acid?
(2R)-3-[[(2R)-2-carboxy-2-(hexadecanoylamino)ethyl]disulfanyl]-2-(hexadecanoylamino)propanoic acid has a molecular weight of 717.14 g/mol, XLogP of 10.47, 37 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(2R)-2-carboxy-2-(hexadecanoylamino)ethyl]disulfanyl]-2-(hexadecanoylamino)propanoic acid is sourced from PubChem (CID 14100099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).