(2S)-2-(3-imidazol-1-ylpropanoylamino)pentanoic acid

C11H17N3O3 — CID 107564539

IUPAC(2S)-2-(3-imidazol-1-ylpropanoylamino)pentanoic acid
SMILESCCC[C@H](NC(=O)CCn1ccnc1)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-2-3-9(11(16)17)13-10(15)4-6-14-7-5-12-8-14/h5,7-9H,2-4,6H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeyVXRDHWCPAGFXCQ-VIFPVBQESA-N
MW239.27 g/mol
LogP0.64
Rot. Bonds7

About (2S)-2-(3-imidazol-1-ylpropanoylamino)pentanoic acid

(2S)-2-(3-imidazol-1-ylpropanoylamino)pentanoic acid (PubChem CID 107564539) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is (2S)-2-(3-imidazol-1-ylpropanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-imidazol-1-ylpropanoylamino)pentanoic acid
PubChem CID107564539
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name(2S)-2-(3-imidazol-1-ylpropanoylamino)pentanoic acid
SMILESCCC[C@H](NC(=O)CCn1ccnc1)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-2-3-9(11(16)17)13-10(15)4-6-14-7-5-12-8-14/h5,7-9H,2-4,6H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeyVXRDHWCPAGFXCQ-VIFPVBQESA-N
XLogP0.64
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-2-(3-imidazol-1-ylpropanoylamino)propanoic acid
CID 24702639
(2R)-2-(3-imidazol-1-ylhexanoylamino)pentanoic acid
CID 107562893
N-(4-hydroxybutan-2-yl)-3-imidazol-1-ylpropanamide
CID 115283469
N-[(2R)-1-hydroxybutan-2-yl]-3-imidazol-1-ylpropanamide
CID 103919885
(2R)-2-(butanoylamino)pentanoic acid
CID 107562849
(2S)-4-hydroxy-2-(3-imidazol-1-ylhexanoylamino)butanoic acid
CID 107821784
(2S)-2-(3-imidazol-1-ylhexanoylamino)hexanoic acid
CID 107144043
5-imidazol-1-yl-2-(methylamino)pentanoic acid
CID 174175752
ethane;3-imidazol-1-ylpropanoic acid
CID 169203734
2-(2-imidazol-1-ylethylcarbamoylamino)-4-methoxybutanoic acid
CID 62480791
2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)pentanedioic acid
CID 61481106
formic acid;3-imidazol-1-yl-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 154907579

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-imidazol-1-ylpropanoylamino)pentanoic acid?
The IUPAC name of (2S)-2-(3-imidazol-1-ylpropanoylamino)pentanoic acid (CID 107564539) is (2S)-2-(3-imidazol-1-ylpropanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-(3-imidazol-1-ylpropanoylamino)pentanoic acid?
The canonical SMILES for (2S)-2-(3-imidazol-1-ylpropanoylamino)pentanoic acid is CCC[C@H](NC(=O)CCn1ccnc1)C(=O)O.
What is the InChIKey of (2S)-2-(3-imidazol-1-ylpropanoylamino)pentanoic acid?
The InChIKey is VXRDHWCPAGFXCQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17N3O3/c1-2-3-9(11(16)17)13-10(15)4-6-14-7-5-12-8-14/h5,7-9H,2-4,6H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-(3-imidazol-1-ylpropanoylamino)pentanoic acid?
(2S)-2-(3-imidazol-1-ylpropanoylamino)pentanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-imidazol-1-ylpropanoylamino)pentanoic acid is sourced from PubChem (CID 107564539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).