(2S)-4-methyl-2-(4-sulfobutanoylamino)pentanoic acid

C10H19NO6S — CID 138523569

IUPAC(2S)-4-methyl-2-(4-sulfobutanoylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C10H19NO6S/c1-7(2)6-8(10(13)14)11-9(12)4-3-5-18(15,16)17/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)(H,15,16,17)/t8-/m0/s1
InChIKeyQDZLFHWIRPIWQI-QMMMGPOBSA-N
MW281.33 g/mol
LogP0.27
Rot. Bonds8

About (2S)-4-methyl-2-(4-sulfobutanoylamino)pentanoic acid

(2S)-4-methyl-2-(4-sulfobutanoylamino)pentanoic acid (PubChem CID 138523569) has the molecular formula C10H19NO6S and a molecular weight of 281.33 g/mol. Its IUPAC name is (2S)-4-methyl-2-(4-sulfobutanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(4-sulfobutanoylamino)pentanoic acid
PubChem CID138523569
Molecular FormulaC10H19NO6S
Molecular Weight281.33 g/mol
Exact Mass281.09
IUPAC Name(2S)-4-methyl-2-(4-sulfobutanoylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C10H19NO6S/c1-7(2)6-8(10(13)14)11-9(12)4-3-5-18(15,16)17/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)(H,15,16,17)/t8-/m0/s1
InChIKeyQDZLFHWIRPIWQI-QMMMGPOBSA-N
XLogP0.27
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-methyl-2-[3-(2-methylpropylsulfonyl)propanoylamino]pentanoic acid
CID 119363310
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
(2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid
CID 10542049
(2S)-2-(dodecanoylamino)-4-sulfobutanoic acid
CID 99120920
(2S)-4-methyl-2-[[5-(2-methylpropoxy)-5-oxopentanoyl]amino]pentanoic acid
CID 129123672
(2S)-4-methyl-2-(oct-7-ynoylamino)pentanoic acid
CID 139251442
4-methyl-2-(3-methylsulfanylpropanoylamino)pentanoic acid
CID 43183366
(2S)-4-methyl-2-[(2-propan-2-ylsulfonylacetyl)amino]pentanoic acid
CID 119361403
(2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid
CID 172875087
(2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid
CID 119361522

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(4-sulfobutanoylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(4-sulfobutanoylamino)pentanoic acid (CID 138523569) is (2S)-4-methyl-2-(4-sulfobutanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(4-sulfobutanoylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(4-sulfobutanoylamino)pentanoic acid is CC(C)C[C@H](NC(=O)CCCS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(4-sulfobutanoylamino)pentanoic acid?
The InChIKey is QDZLFHWIRPIWQI-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19NO6S/c1-7(2)6-8(10(13)14)11-9(12)4-3-5-18(15,16)17/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)(H,15,16,17)/t8-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(4-sulfobutanoylamino)pentanoic acid?
(2S)-4-methyl-2-(4-sulfobutanoylamino)pentanoic acid has a molecular weight of 281.33 g/mol, XLogP of 0.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(4-sulfobutanoylamino)pentanoic acid is sourced from PubChem (CID 138523569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).