(2S)-2-[[(2S)-2-aminopropanoyl]amino]but-3-ynoic acid

C7H10N2O3 — CID 137459182

IUPAC(2S)-2-[[(2S)-2-aminopropanoyl]amino]but-3-ynoic acid
SMILESC#C[C@H](NC(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C7H10N2O3/c1-3-5(7(11)12)9-6(10)4(2)8/h1,4-5H,8H2,2H3,(H,9,10)(H,11,12)/t4-,5-/m0/s1
InChIKeyRGCSSUUGUVRTET-WHFBIAKZSA-N
MW170.17 g/mol
LogP-1.46
Rot. Bonds3

About (2S)-2-[[(2S)-2-aminopropanoyl]amino]but-3-ynoic acid

(2S)-2-[[(2S)-2-aminopropanoyl]amino]but-3-ynoic acid (PubChem CID 137459182) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-aminopropanoyl]amino]but-3-ynoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-aminopropanoyl]amino]but-3-ynoic acid
PubChem CID137459182
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name(2S)-2-[[(2S)-2-aminopropanoyl]amino]but-3-ynoic acid
SMILESC#C[C@H](NC(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C7H10N2O3/c1-3-5(7(11)12)9-6(10)4(2)8/h1,4-5H,8H2,2H3,(H,9,10)(H,11,12)/t4-,5-/m0/s1
InChIKeyRGCSSUUGUVRTET-WHFBIAKZSA-N
XLogP-1.46
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-but-3-yn-2-ylpropanamide
CID 114417070
2-[[(2S)-2-aminopropanoyl]amino]propanoic acid;hydrochloride
CID 88920207
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(15N)azanyl(1,2,3-13C3)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 132503633
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 5478841
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 16758239
(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
(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoic acid;hydron;pentahydrate
CID 131855428
(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 92840389
2-[2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]propanoylamino]propanoic acid
CID 4079599
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoic acid;hydrate
CID 91872910
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid
CID 11790189
CID 86589108
CID 86589108

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]but-3-ynoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]but-3-ynoic acid (CID 137459182) is (2S)-2-[[(2S)-2-aminopropanoyl]amino]but-3-ynoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-aminopropanoyl]amino]but-3-ynoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-aminopropanoyl]amino]but-3-ynoic acid is C#C[C@H](NC(=O)[C@H](C)N)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-aminopropanoyl]amino]but-3-ynoic acid?
The InChIKey is RGCSSUUGUVRTET-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-3-5(7(11)12)9-6(10)4(2)8/h1,4-5H,8H2,2H3,(H,9,10)(H,11,12)/t4-,5-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-aminopropanoyl]amino]but-3-ynoic acid?
(2S)-2-[[(2S)-2-aminopropanoyl]amino]but-3-ynoic acid has a molecular weight of 170.17 g/mol, XLogP of -1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-aminopropanoyl]amino]but-3-ynoic acid is sourced from PubChem (CID 137459182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).