(2R)-16-(carboxymethylamino)-16-oxo-2-sulfooxyhexadecanoic acid

C18H33NO9S — CID 56651540

IUPAC(2R)-16-(carboxymethylamino)-16-oxo-2-sulfooxyhexadecanoic acid
SMILESO=C(O)CNC(=O)CCCCCCCCCCCCC[C@@H](OS(=O)(=O)O)C(=O)O
InChIInChI=1S/C18H33NO9S/c20-16(19-14-17(21)22)13-11-9-7-5-3-1-2-4-6-8-10-12-15(18(23)24)28-29(25,26)27/h15H,1-14H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26,27)/t15-/m1/s1
InChIKeyPSAJUNAJCMRCLN-OAHLLOKOSA-N
MW439.53 g/mol
LogP2.53
Rot. Bonds19

About (2R)-16-(carboxymethylamino)-16-oxo-2-sulfooxyhexadecanoic acid

(2R)-16-(carboxymethylamino)-16-oxo-2-sulfooxyhexadecanoic acid (PubChem CID 56651540) has the molecular formula C18H33NO9S and a molecular weight of 439.53 g/mol. Its IUPAC name is (2R)-16-(carboxymethylamino)-16-oxo-2-sulfooxyhexadecanoic acid.

Molecular Properties

Compound Name(2R)-16-(carboxymethylamino)-16-oxo-2-sulfooxyhexadecanoic acid
PubChem CID56651540
Molecular FormulaC18H33NO9S
Molecular Weight439.53 g/mol
Exact Mass439.19
IUPAC Name(2R)-16-(carboxymethylamino)-16-oxo-2-sulfooxyhexadecanoic acid
SMILESO=C(O)CNC(=O)CCCCCCCCCCCCC[C@@H](OS(=O)(=O)O)C(=O)O
InChIInChI=1S/C18H33NO9S/c20-16(19-14-17(21)22)13-11-9-7-5-3-1-2-4-6-8-10-12-15(18(23)24)28-29(25,26)27/h15H,1-14H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26,27)/t15-/m1/s1
InChIKeyPSAJUNAJCMRCLN-OAHLLOKOSA-N
XLogP2.53
TPSA167.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[7-(carboxymethylamino)-7-oxoheptanoyl]amino]acetic acid
CID 15168777
2-(7-methyloctanoylamino)acetic acid
CID 21289225
(2R)-6-amino-6-oxo-2-sulfooxyhexanoic acid
CID 11356899
2-methylsulfonyloxyheptanedioic acid
CID 57165445
14-[[1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 123780808
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 166930578
2-(7-aminoheptanoylamino)acetic acid
CID 18934956
2-[[12-(methylamino)-12-oxododecanoyl]amino]acetic acid
CID 163272447
2-(6-bromohexanoylamino)acetic acid
CID 18934957
2-(5-hydroxyhexanoylamino)acetic acid
CID 131802905
sodium;2-(hexadecanoylamino)acetic acid;hydride
CID 173207705
potassium;hydride;2-(octadecanoylamino)acetic acid
CID 174739574

Frequently Asked Questions

What is the IUPAC name of (2R)-16-(carboxymethylamino)-16-oxo-2-sulfooxyhexadecanoic acid?
The IUPAC name of (2R)-16-(carboxymethylamino)-16-oxo-2-sulfooxyhexadecanoic acid (CID 56651540) is (2R)-16-(carboxymethylamino)-16-oxo-2-sulfooxyhexadecanoic acid.
What is the SMILES notation for (2R)-16-(carboxymethylamino)-16-oxo-2-sulfooxyhexadecanoic acid?
The canonical SMILES for (2R)-16-(carboxymethylamino)-16-oxo-2-sulfooxyhexadecanoic acid is O=C(O)CNC(=O)CCCCCCCCCCCCC[C@@H](OS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2R)-16-(carboxymethylamino)-16-oxo-2-sulfooxyhexadecanoic acid?
The InChIKey is PSAJUNAJCMRCLN-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H33NO9S/c20-16(19-14-17(21)22)13-11-9-7-5-3-1-2-4-6-8-10-12-15(18(23)24)28-29(25,26)27/h15H,1-14H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26,27)/t15-/m1/s1.
What are the key properties of (2R)-16-(carboxymethylamino)-16-oxo-2-sulfooxyhexadecanoic acid?
(2R)-16-(carboxymethylamino)-16-oxo-2-sulfooxyhexadecanoic acid has a molecular weight of 439.53 g/mol, XLogP of 2.53, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-16-(carboxymethylamino)-16-oxo-2-sulfooxyhexadecanoic acid is sourced from PubChem (CID 56651540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).