(2S)-4-hydroxy-1-[2-(prop-2-ynylamino)acetyl]pyrrolidine-2-carboxylic acid

C10H14N2O4 — CID 79286962

IUPAC(2S)-4-hydroxy-1-[2-(prop-2-ynylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILESC#CCNCC(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C10H14N2O4/c1-2-3-11-5-9(14)12-6-7(13)4-8(12)10(15)16/h1,7-8,11,13H,3-6H2,(H,15,16)/t7?,8-/m0/s1
InChIKeyXJUWAFWJQUYQMY-MQWKRIRWSA-N
MW226.23 g/mol
LogP-1.74
Rot. Bonds4

About (2S)-4-hydroxy-1-[2-(prop-2-ynylamino)acetyl]pyrrolidine-2-carboxylic acid

(2S)-4-hydroxy-1-[2-(prop-2-ynylamino)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 79286962) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-[2-(prop-2-ynylamino)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-[2-(prop-2-ynylamino)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID79286962
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name(2S)-4-hydroxy-1-[2-(prop-2-ynylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILESC#CCNCC(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C10H14N2O4/c1-2-3-11-5-9(14)12-6-7(13)4-8(12)10(15)16/h1,7-8,11,13H,3-6H2,(H,15,16)/t7?,8-/m0/s1
InChIKeyXJUWAFWJQUYQMY-MQWKRIRWSA-N
XLogP-1.74
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-1.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-4-hydroxy-1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 79278601
(2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30079769
(2S,4R)-1-[3-(ethylamino)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63844036
(2R,4R)-1-(but-3-ynylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000148
(2S,4S)-1-(2-chloroacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 46841621
(2S,4S)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713362
(3S)-2-[2-(prop-2-ynylamino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895581
(2S,4R)-4-hydroxy-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 30053802
(2S,4S)-1-(2-cyclohexylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713322
(2S,4R)-1-[2-(azetidin-3-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64610216
(2R,4R)-1-(3-amino-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000057
(2S,4S)-4-hydroxy-1-[4-(methylamino)butanoyl]pyrrolidine-2-carboxylic acid
CID 64712518

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-[2-(prop-2-ynylamino)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-1-[2-(prop-2-ynylamino)acetyl]pyrrolidine-2-carboxylic acid (CID 79286962) is (2S)-4-hydroxy-1-[2-(prop-2-ynylamino)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-1-[2-(prop-2-ynylamino)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-1-[2-(prop-2-ynylamino)acetyl]pyrrolidine-2-carboxylic acid is C#CCNCC(=O)N1CC(O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-1-[2-(prop-2-ynylamino)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XJUWAFWJQUYQMY-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-2-3-11-5-9(14)12-6-7(13)4-8(12)10(15)16/h1,7-8,11,13H,3-6H2,(H,15,16)/t7?,8-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-[2-(prop-2-ynylamino)acetyl]pyrrolidine-2-carboxylic acid?
(2S)-4-hydroxy-1-[2-(prop-2-ynylamino)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 226.23 g/mol, XLogP of -1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-[2-(prop-2-ynylamino)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79286962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).