methyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoate

C7H14N2O3S — CID 91978262

IUPACmethyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoate
SMILESCOC(=O)[C@H](CS)NC(=O)[C@H](C)N
InChIInChI=1S/C7H14N2O3S/c1-4(8)6(10)9-5(3-13)7(11)12-2/h4-5,13H,3,8H2,1-2H3,(H,9,10)/t4-,5-/m0/s1
InChIKeyPJCOIVCUDUGLOX-WHFBIAKZSA-N
MW206.27 g/mol
LogP-1.08
Rot. Bonds4

About methyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoate

methyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoate (PubChem CID 91978262) has the molecular formula C7H14N2O3S and a molecular weight of 206.27 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoate
PubChem CID91978262
Molecular FormulaC7H14N2O3S
Molecular Weight206.27 g/mol
Exact Mass206.07
IUPAC Namemethyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoate
SMILESCOC(=O)[C@H](CS)NC(=O)[C@H](C)N
InChIInChI=1S/C7H14N2O3S/c1-4(8)6(10)9-5(3-13)7(11)12-2/h4-5,13H,3,8H2,1-2H3,(H,9,10)/t4-,5-/m0/s1
InChIKeyPJCOIVCUDUGLOX-WHFBIAKZSA-N
XLogP-1.08
TPSA81.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18218333
methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate
CID 90161899
2-[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]propanoylamino]propanoic acid
CID 18234174
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 18240505
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid
CID 11148435
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
CID 145453573
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18232677
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 18240223
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18234318
methyl 2-(butan-2-yloxycarbonylamino)-3-sulfanylpropanoate
CID 150398579
5-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
CID 18235053
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoate (CID 91978262) is methyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoate is COC(=O)[C@H](CS)NC(=O)[C@H](C)N.
What is the InChIKey of methyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoate?
The InChIKey is PJCOIVCUDUGLOX-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H14N2O3S/c1-4(8)6(10)9-5(3-13)7(11)12-2/h4-5,13H,3,8H2,1-2H3,(H,9,10)/t4-,5-/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoate?
methyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoate has a molecular weight of 206.27 g/mol, XLogP of -1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 91978262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).