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

L-Alanyl-L-alanine
CID 5484352
D-Alanyl-D-Alanine
CID 5460362
(2R)-2-{[(2R)-2-ammoniopropanoyl]amino}propanoate
CID 6992112
Ala-Gly
CID 6998029
L-Alanylglycine
CID 6998028
Ethyl acetamidocyanoacetate
CID 95422
Ala-Ala zwitterion
CID 6992372
D,L-Alanylglycylglycine
CID 136714
Methyl (propionylamino)acetate
CID 533879
DL-Alanyl-DL-alanine
CID 601
alanyl-D-alanine
CID 96796
Alanylglycine
CID 79094

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).