5-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]pentanoic acid

C14H19N3O3 — CID 10039163

IUPAC5-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]pentanoic acid
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNCCCCC(=O)O
InChIInChI=1S/C14H19N3O3/c1-2-11-6-7-12(9-15)17(11)13(18)10-16-8-4-3-5-14(19)20/h1,11-12,16H,3-8,10H2,(H,19,20)/t11-,12-/m0/s1
InChIKeyBRNJVOMUXOANTQ-RYUDHWBXSA-N
MW277.32 g/mol
LogP0.35
Rot. Bonds7

About 5-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]pentanoic acid

5-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]pentanoic acid (PubChem CID 10039163) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 5-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]pentanoic acid
PubChem CID10039163
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name5-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]pentanoic acid
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNCCCCC(=O)O
InChIInChI=1S/C14H19N3O3/c1-2-11-6-7-12(9-15)17(11)13(18)10-16-8-4-3-5-14(19)20/h1,11-12,16H,3-8,10H2,(H,19,20)/t11-,12-/m0/s1
InChIKeyBRNJVOMUXOANTQ-RYUDHWBXSA-N
XLogP0.35
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.35
H-Bond Donors ≤ 52
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,5S)-5-ethynyl-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 90087639
1-[2-(5-hydroxypentylamino)acetyl]pyrrolidine-2-carbonitrile
CID 142063765
(2S,5S)-1-(2-bromoacetyl)pyrrolidine-2,5-dicarbonitrile
CID 91541810
1-(2-aminoacetyl)pyrrolidine-2,5-dicarbonitrile
CID 70210016
4-[[2-(cyclopropylamino)-2-oxoethyl]amino]butanoic acid
CID 43473310
1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetyl]pyrrolidine-2,5-dicarbonitrile
CID 72990890
(2R,5S)-1-[2-(2-phenylpropan-2-ylamino)acetyl]pyrrolidine-2,5-dicarbonitrile;hydrochloride
CID 11667115
(2S,5R)-1-[2-[[1-(4-chlorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 87137066
1-[2-(butylamino)acetyl]pyrrolidine-2-carbonitrile;ethane
CID 142063767
6-(hex-5-ynylamino)hexanoic acid
CID 106212008
6-[[2-(tert-butylamino)-2-oxoethyl]amino]hexanoic acid
CID 115356547
2-[4-[[2-(2-cyano-5-ethynylpyrrolidin-1-yl)-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid
CID 73227489

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]pentanoic acid?
The IUPAC name of 5-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]pentanoic acid (CID 10039163) is 5-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]pentanoic acid?
The canonical SMILES for 5-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]pentanoic acid is C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNCCCCC(=O)O.
What is the InChIKey of 5-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]pentanoic acid?
The InChIKey is BRNJVOMUXOANTQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-2-11-6-7-12(9-15)17(11)13(18)10-16-8-4-3-5-14(19)20/h1,11-12,16H,3-8,10H2,(H,19,20)/t11-,12-/m0/s1.
What are the key properties of 5-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]pentanoic acid?
5-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]pentanoic acid has a molecular weight of 277.32 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]pentanoic acid is sourced from PubChem (CID 10039163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).