(7R)-7-[[(2R)-2-aminopropanoyl]amino]-8-methyl-6-oxo-2-sulfononanoic acid

C13H24N2O7S — CID 158897671

IUPAC(7R)-7-[[(2R)-2-aminopropanoyl]amino]-8-methyl-6-oxo-2-sulfononanoic acid
SMILESCC(C)[C@@H](NC(=O)[C@@H](C)N)C(=O)CCCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C13H24N2O7S/c1-7(2)11(15-12(17)8(3)14)9(16)5-4-6-10(13(18)19)23(20,21)22/h7-8,10-11H,4-6,14H2,1-3H3,(H,15,17)(H,18,19)(H,20,21,22)/t8-,10?,11-/m1/s1
InChIKeyJFAOMXBAYDHNKF-OZVHHXTHSA-N
MW352.41 g/mol
LogP-0.45
Rot. Bonds10

About (7R)-7-[[(2R)-2-aminopropanoyl]amino]-8-methyl-6-oxo-2-sulfononanoic acid

(7R)-7-[[(2R)-2-aminopropanoyl]amino]-8-methyl-6-oxo-2-sulfononanoic acid (PubChem CID 158897671) has the molecular formula C13H24N2O7S and a molecular weight of 352.41 g/mol. Its IUPAC name is (7R)-7-[[(2R)-2-aminopropanoyl]amino]-8-methyl-6-oxo-2-sulfononanoic acid.

Molecular Properties

Compound Name(7R)-7-[[(2R)-2-aminopropanoyl]amino]-8-methyl-6-oxo-2-sulfononanoic acid
PubChem CID158897671
Molecular FormulaC13H24N2O7S
Molecular Weight352.41 g/mol
Exact Mass352.13
IUPAC Name(7R)-7-[[(2R)-2-aminopropanoyl]amino]-8-methyl-6-oxo-2-sulfononanoic acid
SMILESCC(C)[C@@H](NC(=O)[C@@H](C)N)C(=O)CCCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C13H24N2O7S/c1-7(2)11(15-12(17)8(3)14)9(16)5-4-6-10(13(18)19)23(20,21)22/h7-8,10-11H,4-6,14H2,1-3H3,(H,15,17)(H,18,19)(H,20,21,22)/t8-,10?,11-/m1/s1
InChIKeyJFAOMXBAYDHNKF-OZVHHXTHSA-N
XLogP-0.45
TPSA163.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
CID 145453582
2-sulfohexanoic acid
CID 71380963
(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 15000922
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18240507
2,8-dimethyl-6-oxo-7-(prop-2-enoxycarbonylamino)nonanoic acid
CID 123840908
(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
CID 15000924
2-amino-6-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
CID 72742796
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 122211018
2-(2-aminopropanoylamino)-3-methylbutanamide
CID 22282408
(2S)-2-(2-aminohexanoylamino)-3-methylbutanoic acid
CID 61173844
(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid
CID 86308211
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 18240505

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[[(2R)-2-aminopropanoyl]amino]-8-methyl-6-oxo-2-sulfononanoic acid?
The IUPAC name of (7R)-7-[[(2R)-2-aminopropanoyl]amino]-8-methyl-6-oxo-2-sulfononanoic acid (CID 158897671) is (7R)-7-[[(2R)-2-aminopropanoyl]amino]-8-methyl-6-oxo-2-sulfononanoic acid.
What is the SMILES notation for (7R)-7-[[(2R)-2-aminopropanoyl]amino]-8-methyl-6-oxo-2-sulfononanoic acid?
The canonical SMILES for (7R)-7-[[(2R)-2-aminopropanoyl]amino]-8-methyl-6-oxo-2-sulfononanoic acid is CC(C)[C@@H](NC(=O)[C@@H](C)N)C(=O)CCCC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of (7R)-7-[[(2R)-2-aminopropanoyl]amino]-8-methyl-6-oxo-2-sulfononanoic acid?
The InChIKey is JFAOMXBAYDHNKF-OZVHHXTHSA-N. The full InChI is InChI=1S/C13H24N2O7S/c1-7(2)11(15-12(17)8(3)14)9(16)5-4-6-10(13(18)19)23(20,21)22/h7-8,10-11H,4-6,14H2,1-3H3,(H,15,17)(H,18,19)(H,20,21,22)/t8-,10?,11-/m1/s1.
What are the key properties of (7R)-7-[[(2R)-2-aminopropanoyl]amino]-8-methyl-6-oxo-2-sulfononanoic acid?
(7R)-7-[[(2R)-2-aminopropanoyl]amino]-8-methyl-6-oxo-2-sulfononanoic acid has a molecular weight of 352.41 g/mol, XLogP of -0.45, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[[(2R)-2-aminopropanoyl]amino]-8-methyl-6-oxo-2-sulfononanoic acid is sourced from PubChem (CID 158897671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).