(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid

C7H14N2O3S — CID 11148435

IUPAC(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](CCS)C(=O)O
InChIInChI=1S/C7H14N2O3S/c1-4(8)6(10)9-5(2-3-13)7(11)12/h4-5,13H,2-3,8H2,1H3,(H,9,10)(H,11,12)/t4-,5-/m0/s1
InChIKeyYZCPLUMALQTDMC-WHFBIAKZSA-N
MW206.27 g/mol
LogP-0.78
Rot. Bonds5

About (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid

(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid (PubChem CID 11148435) has the molecular formula C7H14N2O3S and a molecular weight of 206.27 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid
PubChem CID11148435
Molecular FormulaC7H14N2O3S
Molecular Weight206.27 g/mol
Exact Mass206.07
IUPAC Name(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid
SMILESC[C@H](N)C(=O)N[C@@H](CCS)C(=O)O
InChIInChI=1S/C7H14N2O3S/c1-4(8)6(10)9-5(2-3-13)7(11)12/h4-5,13H,2-3,8H2,1H3,(H,9,10)(H,11,12)/t4-,5-/m0/s1
InChIKeyYZCPLUMALQTDMC-WHFBIAKZSA-N
XLogP-0.78
TPSA92.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-2-aminopropanoyl]amino]-4-hydroxybutanoic acid
CID 78973168
(2R)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioic acid;hydrochloride
CID 88754532
5-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
CID 18235053
(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid;ethane
CID 178159244
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18234426
(2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]heptanoic acid
CID 175695979
2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18218333
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
CID 145453573
(2R)-2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 6992390
2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 78973229
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
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 (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid (CID 11148435) is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid is C[C@H](N)C(=O)N[C@@H](CCS)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid?
The InChIKey is YZCPLUMALQTDMC-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H14N2O3S/c1-4(8)6(10)9-5(2-3-13)7(11)12/h4-5,13H,2-3,8H2,1H3,(H,9,10)(H,11,12)/t4-,5-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid?
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid has a molecular weight of 206.27 g/mol, XLogP of -0.78, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 11148435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).