(2S)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C12H18N4O3 — CID 79854627

IUPAC(2S)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNC1(CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)CCC1
InChIInChI=1S/C12H18N4O3/c13-12(2-1-3-12)5-10(17)16-9(11(18)19)4-8-6-14-7-15-8/h6-7,9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyBIHNEADMNWHIFM-VIFPVBQESA-N
MW266.30 g/mol
LogP-0.21
Rot. Bonds6

About (2S)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 79854627) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID79854627
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name(2S)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNC1(CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)CCC1
InChIInChI=1S/C12H18N4O3/c13-12(2-1-3-12)5-10(17)16-9(11(18)19)4-8-6-14-7-15-8/h6-7,9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyBIHNEADMNWHIFM-VIFPVBQESA-N
XLogP-0.21
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870452
(2R)-2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894530
2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864176
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870385
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
(2S)-2-[[2-(azetidin-3-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 64610178
5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-5-oxopentanoic acid
CID 123421350
(2R)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-phenylpropanoic acid
CID 104902044
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172
(2S)-2-[(2-cyanoacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 11379048
(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894253

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 79854627) is (2S)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is NC1(CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)CCC1.
What is the InChIKey of (2S)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is BIHNEADMNWHIFM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N4O3/c13-12(2-1-3-12)5-10(17)16-9(11(18)19)4-8-6-14-7-15-8/h6-7,9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 266.30 g/mol, XLogP of -0.21, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1-aminocyclobutyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 79854627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).