methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate

C8H12N2O3 — CID 101154200

IUPACmethyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
SMILES[C-]#[N+][C@@H](C)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C8H12N2O3/c1-5(9-3)7(11)10-6(2)8(12)13-4/h5-6H,1-2,4H3,(H,10,11)/t5-,6-/m0/s1
InChIKeyJPJMERKFXYWUAI-WDSKDSINSA-N
MW184.19 g/mol
LogP-0.03
Rot. Bonds3

About methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate (PubChem CID 101154200) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
PubChem CID101154200
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Namemethyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
SMILES[C-]#[N+][C@@H](C)C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C8H12N2O3/c1-5(9-3)7(11)10-6(2)8(12)13-4/h5-6H,1-2,4H3,(H,10,11)/t5-,6-/m0/s1
InChIKeyJPJMERKFXYWUAI-WDSKDSINSA-N
XLogP-0.03
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoic acid
CID 101154196
(2R)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoic acid
CID 101154199
benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
CID 102036636
methyl 2-(2-chloropropanoylamino)propanoate
CID 60780321
3-azidopropyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
CID 101480358
methyl (2R)-2-[[(2R)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoate
CID 36688580
methyl 2-[(3-amino-2-methylpropanoyl)amino]propanoate
CID 62669479
methyl (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoate
CID 57097611
methyl (2R)-2-acetamidopropanoate
CID 6951031
methyl (2R)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]propanoate
CID 155460298
methyl (2S)-2-[[(2R)-2-bromo-2-(4-methylphenyl)acetyl]amino]propanoate
CID 15432216
methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963903

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate (CID 101154200) is methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate is [C-]#[N+][C@@H](C)C(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate?
The InChIKey is JPJMERKFXYWUAI-WDSKDSINSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-5(9-3)7(11)10-6(2)8(12)13-4/h5-6H,1-2,4H3,(H,10,11)/t5-,6-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate has a molecular weight of 184.19 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate is sourced from PubChem (CID 101154200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).