(2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid

C9H19NO5S — CID 58931838

IUPAC(2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid
SMILESCCC(C)[C@H](NCCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C9H19NO5S/c1-3-7(2)8(9(11)12)10-5-4-6-16(13,14)15/h7-8,10H,3-6H2,1-2H3,(H,11,12)(H,13,14,15)/t7?,8-/m0/s1
InChIKeyKMBWOVXKKMSFQR-MQWKRIRWSA-N
MW253.32 g/mol
LogP0.35
Rot. Bonds8

About (2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid

(2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid (PubChem CID 58931838) has the molecular formula C9H19NO5S and a molecular weight of 253.32 g/mol. Its IUPAC name is (2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid
PubChem CID58931838
Molecular FormulaC9H19NO5S
Molecular Weight253.32 g/mol
Exact Mass253.10
IUPAC Name(2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid
SMILESCCC(C)[C@H](NCCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C9H19NO5S/c1-3-7(2)8(9(11)12)10-5-4-6-16(13,14)15/h7-8,10H,3-6H2,1-2H3,(H,11,12)(H,13,14,15)/t7?,8-/m0/s1
InChIKeyKMBWOVXKKMSFQR-MQWKRIRWSA-N
XLogP0.35
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.35
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

(2S,3S)-3-methyl-2-(propylamino)pentanoic acid
CID 140981705
(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid
CID 141489273
(2S,3S)-2-(2-aminoethylamino)-3-methylpentanoic acid
CID 71365518
(2S,3S)-2-(3-cyclopentylpropylamino)-3-methylpentanoic acid
CID 122100235
3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium)
CID 88549743
3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium
CID 88549181
(2S,3S)-2-(3-benzylsulfanylpropylamino)-3-methylpentanoic acid
CID 10827727
3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid
CID 58931864
(2S,3S)-2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-3-methylpentanoic acid
CID 122099912
3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid;3-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-3-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propane-1-sulfonic acid;3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]propane-1-sulfonic acid;(2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid
CID 160825315
(2S)-3-methyl-2-(propan-2-ylsulfamoylamino)pentanoic acid
CID 104977898
3-[[(2R)-1-hydroxypentan-2-yl]amino]propane-1-sulfonic acid
CID 58052830

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid (CID 58931838) is (2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid is CCC(C)[C@H](NCCCS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid?
The InChIKey is KMBWOVXKKMSFQR-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H19NO5S/c1-3-7(2)8(9(11)12)10-5-4-6-16(13,14)15/h7-8,10H,3-6H2,1-2H3,(H,11,12)(H,13,14,15)/t7?,8-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid?
(2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid has a molecular weight of 253.32 g/mol, XLogP of 0.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(3-sulfopropylamino)pentanoic acid is sourced from PubChem (CID 58931838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).