(2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid

C22H43NO6S — CID 76971667

IUPAC(2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C[C@H](C(=O)O)S(=O)(=O)O
InChIInChI=1S/C22H43NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19-20(22(25)26)30(27,28)29/h20H,2-19H2,1H3,(H,23,24)(H,25,26)(H,27,28,29)/t20-/m1/s1
InChIKeyKVQVUCIQVFGPMS-HXUWFJFHSA-N
MW449.65 g/mol
LogP5.10
Rot. Bonds21

About (2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid

(2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid (PubChem CID 76971667) has the molecular formula C22H43NO6S and a molecular weight of 449.65 g/mol. Its IUPAC name is (2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid
PubChem CID76971667
Molecular FormulaC22H43NO6S
Molecular Weight449.65 g/mol
Exact Mass449.28
IUPAC Name(2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C[C@H](C(=O)O)S(=O)(=O)O
InChIInChI=1S/C22H43NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19-20(22(25)26)30(27,28)29/h20H,2-19H2,1H3,(H,23,24)(H,25,26)(H,27,28,29)/t20-/m1/s1
InChIKeyKVQVUCIQVFGPMS-HXUWFJFHSA-N
XLogP5.10
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.65
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

CID 170845356
CID 170845356
CID 170853916
CID 170853916
1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid
CID 162507978
CID 158700486
CID 158700486
4-(dodecylamino)-1-(1-hydroxyethylamino)-1,4-dioxobutane-2-sulfonic acid
CID 87478892
N-octyloctan-1-amine;2-sulfobutanedioic acid
CID 87358391
4-[3-(3-dodecoxytetradecoxy)propylamino]-4-oxo-2-sulfobutanoic acid
CID 154325849
4-(octadecylamino)-4-oxobutane-2-sulfonic acid
CID 175305712
2-[1-[(3-carboxy-3-sulfopropanoyl)amino]octadecan-2-yl]-2-methylpropanedioic acid
CID 87435712
(2S)-2-amino-4-(octylamino)-4-oxobutanoic acid
CID 167206588
barium(2+);2-sulfobutanedioic acid;bis(tridecane)
CID 158468828
calcium;bis(octane);2-sulfobutanedioic acid
CID 87143470

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid?
The IUPAC name of (2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid (CID 76971667) is (2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid.
What is the SMILES notation for (2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid?
The canonical SMILES for (2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid is CCCCCCCCCCCCCCCCCCNC(=O)C[C@H](C(=O)O)S(=O)(=O)O.
What is the InChIKey of (2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid?
The InChIKey is KVQVUCIQVFGPMS-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H43NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19-20(22(25)26)30(27,28)29/h20H,2-19H2,1H3,(H,23,24)(H,25,26)(H,27,28,29)/t20-/m1/s1.
What are the key properties of (2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid?
(2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid has a molecular weight of 449.65 g/mol, XLogP of 5.10, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid is sourced from PubChem (CID 76971667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).