(2S)-2-hydroxy-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]butanoic acid

C12H21N3O5 — CID 107840944

IUPAC(2S)-2-hydroxy-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]butanoic acid
SMILESO=C(NCCC(=O)N1CCCC1)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H21N3O5/c16-9(11(18)19)3-5-13-12(20)14-6-4-10(17)15-7-1-2-8-15/h9,16H,1-8H2,(H,18,19)(H2,13,14,20)/t9-/m0/s1
InChIKeyVNFSBWJCFTVLFS-VIFPVBQESA-N
MW287.32 g/mol
LogP-0.87
Rot. Bonds7

About (2S)-2-hydroxy-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]butanoic acid

(2S)-2-hydroxy-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]butanoic acid (PubChem CID 107840944) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]butanoic acid
PubChem CID107840944
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name(2S)-2-hydroxy-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]butanoic acid
SMILESO=C(NCCC(=O)N1CCCC1)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H21N3O5/c16-9(11(18)19)3-5-13-12(20)14-6-4-10(17)15-7-1-2-8-15/h9,16H,1-8H2,(H,18,19)(H2,13,14,20)/t9-/m0/s1
InChIKeyVNFSBWJCFTVLFS-VIFPVBQESA-N
XLogP-0.87
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-oxo-3-piperidin-1-ylpropyl)carbamoylamino]propanoic acid
CID 113411593
(2S)-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid
CID 103994413
(2S)-2-[(3-oxo-3-piperidin-1-ylpropyl)carbamoylamino]propanoic acid
CID 103996387
(2R)-4-amino-4-oxo-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]butanoic acid
CID 107828878
4-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 107840927
N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidine-1-carboxamide
CID 113221674
(2S)-4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 114007621
(2S)-4-[(1-acetylpiperidine-3-carbonyl)amino]-2-hydroxybutanoic acid
CID 107834670
4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 114007416
1-(3-methylbutyl)-3-(2-oxo-2-piperidin-1-ylethyl)urea
CID 110312214
1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2S)-3-methylbutan-2-yl]urea
CID 94820370
4-amino-2-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 80543621

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]butanoic acid (CID 107840944) is (2S)-2-hydroxy-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]butanoic acid is O=C(NCCC(=O)N1CCCC1)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]butanoic acid?
The InChIKey is VNFSBWJCFTVLFS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N3O5/c16-9(11(18)19)3-5-13-12(20)14-6-4-10(17)15-7-1-2-8-15/h9,16H,1-8H2,(H,18,19)(H2,13,14,20)/t9-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]butanoic acid?
(2S)-2-hydroxy-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]butanoic acid has a molecular weight of 287.32 g/mol, XLogP of -0.87, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 107840944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).