(3S)-3-acetamido-3-(3-propylimidazol-4-yl)propanoic acid

C11H17N3O3 — CID 66133349

IUPAC(3S)-3-acetamido-3-(3-propylimidazol-4-yl)propanoic acid
SMILESCCCn1cncc1[C@H](CC(=O)O)NC(C)=O
InChIInChI=1S/C11H17N3O3/c1-3-4-14-7-12-6-10(14)9(5-11(16)17)13-8(2)15/h6-7,9H,3-5H2,1-2H3,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeyBWFIYZMWWAJKFE-VIFPVBQESA-N
MW239.27 g/mol
LogP0.94
Rot. Bonds6

About (3S)-3-acetamido-3-(3-propylimidazol-4-yl)propanoic acid

(3S)-3-acetamido-3-(3-propylimidazol-4-yl)propanoic acid (PubChem CID 66133349) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is (3S)-3-acetamido-3-(3-propylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-3-(3-propylimidazol-4-yl)propanoic acid
PubChem CID66133349
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name(3S)-3-acetamido-3-(3-propylimidazol-4-yl)propanoic acid
SMILESCCCn1cncc1[C@H](CC(=O)O)NC(C)=O
InChIInChI=1S/C11H17N3O3/c1-3-4-14-7-12-6-10(14)9(5-11(16)17)13-8(2)15/h6-7,9H,3-5H2,1-2H3,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeyBWFIYZMWWAJKFE-VIFPVBQESA-N
XLogP0.94
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-propylimidazol-4-yl)propanoic acid
CID 66135618
(3R)-3-(phenylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid
CID 103696724
methyl 3-(ethylamino)-3-(3-propylimidazol-4-yl)propanoate
CID 66131265
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid
CID 103696729
2-(2-methylpropylamino)-2-(3-propylimidazol-4-yl)acetic acid
CID 66130024
N-methyl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine
CID 66130411
3-(methylamino)-3-(3-methylimidazol-4-yl)propanoic acid
CID 66117786
2-(diethylamino)-2-(3-propylimidazol-4-yl)acetic acid
CID 66130451
(3R)-3-(3-ethylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103696699
3-propylimidazole-4-carboxylic acid
CID 45082087
methyl 4-amino-3-(3-propylimidazol-4-yl)hexanoate
CID 66132058
(3S)-3-acetamido-3-(3-ethyl-1-methylpyrazol-4-yl)propanoic acid
CID 103955785

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-(3-propylimidazol-4-yl)propanoic acid?
The IUPAC name of (3S)-3-acetamido-3-(3-propylimidazol-4-yl)propanoic acid (CID 66133349) is (3S)-3-acetamido-3-(3-propylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (3S)-3-acetamido-3-(3-propylimidazol-4-yl)propanoic acid?
The canonical SMILES for (3S)-3-acetamido-3-(3-propylimidazol-4-yl)propanoic acid is CCCn1cncc1[C@H](CC(=O)O)NC(C)=O.
What is the InChIKey of (3S)-3-acetamido-3-(3-propylimidazol-4-yl)propanoic acid?
The InChIKey is BWFIYZMWWAJKFE-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-4-14-7-12-6-10(14)9(5-11(16)17)13-8(2)15/h6-7,9H,3-5H2,1-2H3,(H,13,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (3S)-3-acetamido-3-(3-propylimidazol-4-yl)propanoic acid?
(3S)-3-acetamido-3-(3-propylimidazol-4-yl)propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-3-(3-propylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 66133349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).