5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C13H22N4O4 — CID 138688782

IUPAC5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCCn1ccnc1N)C(=O)O
InChIInChI=1S/C13H22N4O4/c1-13(2,3)21-12(20)16-9(10(18)19)5-4-7-17-8-6-15-11(17)14/h6,8-9H,4-5,7H2,1-3H3,(H2,14,15)(H,16,20)(H,18,19)
InChIKeyBCVANRCIVANSDD-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.22
Rot. Bonds6

About 5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 138688782) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID138688782
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)(C)OC(=O)NC(CCCn1ccnc1N)C(=O)O
InChIInChI=1S/C13H22N4O4/c1-13(2,3)21-12(20)16-9(10(18)19)5-4-7-17-8-6-15-11(17)14/h6,8-9H,4-5,7H2,1-3H3,(H2,14,15)(H,16,20)(H,18,19)
InChIKeyBCVANRCIVANSDD-UHFFFAOYSA-N
XLogP1.22
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-5-(2-aminoimidazol-1-yl)pentanoic Acid
CID 10241837
(S)-2-[3-(3-Imidazol-1-yl-propyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 12005776
2-(((tert-butoxy)carbonyl)amino)-3-(1-methyl-1H-imidazol-2-yl)propanoic acid
CID 64142925
1-Ethyl-3-methyl-1H-imidazol-3-ium L-prolinate
CID 25053223
2-Amino-5-(2-amino-1H-imidazol-1-yl)pentanoic acid
CID 91253396
1-Butyl-3-methylimidazolium l-prolinate
CID 129846581
(4S)-4-amino-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-L-proline
CID 70748216
(2,2,2-trifluoroacetyl) (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-imidazol-1-ylpentanoate
CID 174175646
DL-N(Boc2)Nva(imidazol-1-yl)-OH.TFA
CID 174175648
N(Boc2)Nva(imidazol-1-yl)-OtBu.TFA
CID 175991633
(2S)-2-amino-5-(2-aminoimidazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid
CID 175991648
tert-butyl N-[(2R)-1-imidazol-1-yl-4-methyl-1-oxopentan-2-yl]carbamate
CID 13574847

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of 5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 138688782) is 5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for 5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for 5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)NC(CCCn1ccnc1N)C(=O)O.
What is the InChIKey of 5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is BCVANRCIVANSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-13(2,3)21-12(20)16-9(10(18)19)5-4-7-17-8-6-15-11(17)14/h6,8-9H,4-5,7H2,1-3H3,(H2,14,15)(H,16,20)(H,18,19).
What are the key properties of 5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 298.34 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 138688782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).