2-amino-2-(2-methylpropyl)-3-oxo-4-sulfanylpentanoic acid

C9H17NO3S — CID 22315342

IUPAC2-amino-2-(2-methylpropyl)-3-oxo-4-sulfanylpentanoic acid
SMILESCC(C)CC(N)(C(=O)O)C(=O)C(C)S
InChIInChI=1S/C9H17NO3S/c1-5(2)4-9(10,8(12)13)7(11)6(3)14/h5-6,14H,4,10H2,1-3H3,(H,12,13)
InChIKeyPFBJJWFRBVHCBZ-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.70
Rot. Bonds5

About 2-amino-2-(2-methylpropyl)-3-oxo-4-sulfanylpentanoic acid

2-amino-2-(2-methylpropyl)-3-oxo-4-sulfanylpentanoic acid (PubChem CID 22315342) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-amino-2-(2-methylpropyl)-3-oxo-4-sulfanylpentanoic acid.

Molecular Properties

Compound Name2-amino-2-(2-methylpropyl)-3-oxo-4-sulfanylpentanoic acid
PubChem CID22315342
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name2-amino-2-(2-methylpropyl)-3-oxo-4-sulfanylpentanoic acid
SMILESCC(C)CC(N)(C(=O)O)C(=O)C(C)S
InChIInChI=1S/C9H17NO3S/c1-5(2)4-9(10,8(12)13)7(11)6(3)14/h5-6,14H,4,10H2,1-3H3,(H,12,13)
InChIKeyPFBJJWFRBVHCBZ-UHFFFAOYSA-N
XLogP0.70
TPSA80.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,4,7-triamino-2,7-bis(2-methylpropyl)-3,6-dioxooctanedioic acid
CID 141485675
2-amino-4-methyl-2-oxaldehydoylpentanoic acid
CID 175537658
(2S)-2-amino-2-(2-methylpropyl)-3-oxodecanoic acid
CID 140785640
2-amino-2-(aminomethyl)-4-methylpentanoic acid
CID 11019164
(2S)-2-amino-2-ethyl-4-methylpentanoic acid
CID 45122151
2-tert-butylsulfanyl-4-methyl-2-(2-methylpropyl)pentanoic acid
CID 57248485
2,4-diamino-6-methyl-3-oxo-2-(2-oxoethyl)heptanoic acid
CID 174408077
(2S)-2-acetyl-4-methyl-2-(sulfanylmethyl)pentanoic acid
CID 174588607
2-amino-3-methyl-2-(2-methylpropyl)pentanoic acid
CID 19431547
(2S)-2-amino-2-(deuteriomethyl)-4-methylpentanoic acid;hydrochloride
CID 172557407
(2R)-2-amino-2-ethenyl-4-methylpentanoic acid
CID 10511127
(2R,4S)-2,4-diamino-2-[[[(2R,4S)-2,4-diamino-2-carboxy-3-oxopentyl]disulfanyl]methyl]-3-oxopentanoic acid
CID 88519440

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2-methylpropyl)-3-oxo-4-sulfanylpentanoic acid?
The IUPAC name of 2-amino-2-(2-methylpropyl)-3-oxo-4-sulfanylpentanoic acid (CID 22315342) is 2-amino-2-(2-methylpropyl)-3-oxo-4-sulfanylpentanoic acid.
What is the SMILES notation for 2-amino-2-(2-methylpropyl)-3-oxo-4-sulfanylpentanoic acid?
The canonical SMILES for 2-amino-2-(2-methylpropyl)-3-oxo-4-sulfanylpentanoic acid is CC(C)CC(N)(C(=O)O)C(=O)C(C)S.
What is the InChIKey of 2-amino-2-(2-methylpropyl)-3-oxo-4-sulfanylpentanoic acid?
The InChIKey is PFBJJWFRBVHCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-5(2)4-9(10,8(12)13)7(11)6(3)14/h5-6,14H,4,10H2,1-3H3,(H,12,13).
What are the key properties of 2-amino-2-(2-methylpropyl)-3-oxo-4-sulfanylpentanoic acid?
2-amino-2-(2-methylpropyl)-3-oxo-4-sulfanylpentanoic acid has a molecular weight of 219.31 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-methylpropyl)-3-oxo-4-sulfanylpentanoic acid is sourced from PubChem (CID 22315342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).