(2R)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoic acid

C7H10N2O3 — CID 101154199

IUPAC(2R)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoic acid
SMILES[C-]#[N+][C@@H](C)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C7H10N2O3/c1-4(8-3)6(10)9-5(2)7(11)12/h4-5H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1
InChIKeyNCJDRRIAKBQQAE-CRCLSJGQSA-N
MW170.17 g/mol
LogP-0.12
Rot. Bonds3

About (2R)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoic acid

(2R)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoic acid (PubChem CID 101154199) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoic acid
PubChem CID101154199
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name(2R)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoic acid
SMILES[C-]#[N+][C@@H](C)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C7H10N2O3/c1-4(8-3)6(10)9-5(2)7(11)12/h4-5H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1
InChIKeyNCJDRRIAKBQQAE-CRCLSJGQSA-N
XLogP-0.12
TPSA70.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
methyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
CID 101154200
4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498098
benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
CID 102036636
(2R)-2-[[(2S)-2-sulfanylpropanoyl]amino]propanoic acid
CID 11063423
(2S)-2-[[(2S)-2-bromopropanoyl]amino]propanoic acid
CID 6933164
2-[[(2S)-2-aminopropanoyl]amino]propanoic acid;hydrochloride
CID 88920207
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoic acid
CID 5488264
2-[2-(propan-2-ylamino)propanoylamino]propanoic acid
CID 178159250
2-(2-methylbutanoylamino)propanoic acid
CID 14758658
2-(1-carboxyethylcarbamoylamino)propanoic acid
CID 14332788
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 101209600

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoic acid (CID 101154199) is (2R)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoic acid is [C-]#[N+][C@@H](C)C(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoic acid?
The InChIKey is NCJDRRIAKBQQAE-CRCLSJGQSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-4(8-3)6(10)9-5(2)7(11)12/h4-5H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoic acid?
(2R)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoic acid has a molecular weight of 170.17 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoic acid is sourced from PubChem (CID 101154199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).