(2S)-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-3-methylbutanoic acid

C12H20N4O3 — CID 61480675

IUPAC(2S)-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-3-methylbutanoic acid
SMILESCC(Cn1ccnc1)NC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H20N4O3/c1-8(2)10(11(17)18)15-12(19)14-9(3)6-16-5-4-13-7-16/h4-5,7-10H,6H2,1-3H3,(H,17,18)(H2,14,15,19)/t9?,10-/m0/s1
InChIKeyNMODFCIHAFFBPF-AXDSSHIGSA-N
MW268.32 g/mol
LogP0.68
Rot. Bonds6

About (2S)-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-3-methylbutanoic acid

(2S)-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-3-methylbutanoic acid (PubChem CID 61480675) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is (2S)-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-3-methylbutanoic acid
PubChem CID61480675
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name(2S)-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-3-methylbutanoic acid
SMILESCC(Cn1ccnc1)NC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H20N4O3/c1-8(2)10(11(17)18)15-12(19)14-9(3)6-16-5-4-13-7-16/h4-5,7-10H,6H2,1-3H3,(H,17,18)(H2,14,15,19)/t9?,10-/m0/s1
InChIKeyNMODFCIHAFFBPF-AXDSSHIGSA-N
XLogP0.68
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 54957826
2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)pentanedioic acid
CID 61481106
(2R)-4-amino-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 107826844
2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid
CID 61480681
N-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide
CID 94162041
4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 54957773
2-amino-N-(1-imidazol-1-ylpropan-2-yl)propanamide
CID 43695457
3-hydroxy-2-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 61460931
1-(1-imidazol-1-ylpropan-2-yl)-3-(1-pyridin-2-ylethyl)urea
CID 47220217
3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide
CID 61482794
methyl N-[4-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]phenyl]carbamate
CID 95574102
2-[ethyl(1-imidazol-1-ylpropan-2-ylcarbamoyl)amino]acetic acid
CID 61480594

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-3-methylbutanoic acid (CID 61480675) is (2S)-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-3-methylbutanoic acid is CC(Cn1ccnc1)NC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-3-methylbutanoic acid?
The InChIKey is NMODFCIHAFFBPF-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-8(2)10(11(17)18)15-12(19)14-9(3)6-16-5-4-13-7-16/h4-5,7-10H,6H2,1-3H3,(H,17,18)(H2,14,15,19)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-3-methylbutanoic acid?
(2S)-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-3-methylbutanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 61480675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).