(2R)-4-hydroxy-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)butanoic acid

C12H23N3O4 — CID 114005613

IUPAC(2R)-4-hydroxy-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)butanoic acid
SMILESO=C(NCCCN1CCCC1)N[C@H](CCO)C(=O)O
InChIInChI=1S/C12H23N3O4/c16-9-4-10(11(17)18)14-12(19)13-5-3-8-15-6-1-2-7-15/h10,16H,1-9H2,(H,17,18)(H2,13,14,19)/t10-/m1/s1
InChIKeyCUSGRTPCYLPSMQ-SNVBAGLBSA-N
MW273.33 g/mol
LogP-0.39
Rot. Bonds8

About (2R)-4-hydroxy-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)butanoic acid

(2R)-4-hydroxy-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)butanoic acid (PubChem CID 114005613) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2R)-4-hydroxy-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-hydroxy-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)butanoic acid
PubChem CID114005613
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(2R)-4-hydroxy-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)butanoic acid
SMILESO=C(NCCCN1CCCC1)N[C@H](CCO)C(=O)O
InChIInChI=1S/C12H23N3O4/c16-9-4-10(11(17)18)14-12(19)13-5-3-8-15-6-1-2-7-15/h10,16H,1-9H2,(H,17,18)(H2,13,14,19)/t10-/m1/s1
InChIKeyCUSGRTPCYLPSMQ-SNVBAGLBSA-N
XLogP-0.39
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)hexanoic acid
CID 107146051
(2R)-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid
CID 107566142
4-methoxy-2-(3-piperazin-1-ylpropylcarbamoylamino)butanoic acid
CID 62480603
2-(hex-5-ynylcarbamoylamino)-4-hydroxybutanoic acid
CID 106216120
(2R)-4-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 107827205
2-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid
CID 54967478
(2S)-4-hydroxy-2-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid
CID 114005816
(2R)-4-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid
CID 106340386
(2S)-2-[2-(cyclopropanecarbonylamino)ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 107829067
(2S)-4-hydroxy-2-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid
CID 114005552
(2R)-4-hydroxy-2-(piperidin-1-ylcarbamoylamino)butanoic acid
CID 107828713
(2S)-4-hydroxy-2-(2-sulfamoylethylcarbamoylamino)butanoic acid
CID 107826259

Frequently Asked Questions

What is the IUPAC name of (2R)-4-hydroxy-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-4-hydroxy-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)butanoic acid (CID 114005613) is (2R)-4-hydroxy-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-4-hydroxy-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-4-hydroxy-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)butanoic acid is O=C(NCCCN1CCCC1)N[C@H](CCO)C(=O)O.
What is the InChIKey of (2R)-4-hydroxy-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)butanoic acid?
The InChIKey is CUSGRTPCYLPSMQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H23N3O4/c16-9-4-10(11(17)18)14-12(19)13-5-3-8-15-6-1-2-7-15/h10,16H,1-9H2,(H,17,18)(H2,13,14,19)/t10-/m1/s1.
What are the key properties of (2R)-4-hydroxy-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)butanoic acid?
(2R)-4-hydroxy-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)butanoic acid has a molecular weight of 273.33 g/mol, XLogP of -0.39, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-hydroxy-2-(3-pyrrolidin-1-ylpropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 114005613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).