(2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid

C12H20N4O3 — CID 64518696

IUPAC(2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N(C)Cc1ncc[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-4-8(2)10(11(17)18)15-12(19)16(3)7-9-13-5-6-14-9/h5-6,8,10H,4,7H2,1-3H3,(H,13,14)(H,15,19)(H,17,18)/t8-,10-/m0/s1
InChIKeyUXQFWUKKFGRUHD-WPRPVWTQSA-N
MW268.32 g/mol
LogP1.05
Rot. Bonds6

About (2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid (PubChem CID 64518696) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is (2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
PubChem CID64518696
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name(2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N(C)Cc1ncc[nH]1)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-4-8(2)10(11(17)18)15-12(19)16(3)7-9-13-5-6-14-9/h5-6,8,10H,4,7H2,1-3H3,(H,13,14)(H,15,19)(H,17,18)/t8-,10-/m0/s1
InChIKeyUXQFWUKKFGRUHD-WPRPVWTQSA-N
XLogP1.05
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2R)-heptan-2-yl]-1-(1H-imidazol-2-ylmethyl)-1-methylurea
CID 122570121
(2R)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107828053
3-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-2-methoxypropanoic acid
CID 114144716
1-(1H-imidazol-2-ylmethyl)-1-methyl-3-[(1R)-1-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 126434509
2-amino-N-(1H-imidazol-2-ylmethyl)-N-methylbutanamide
CID 64517492
N-(1H-imidazol-2-ylmethyl)-N,2-dimethylpropanamide
CID 63929546
2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 61415188
2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 61415366
(2R,3S)-N-(2-hydroxyethyl)-N-(1H-imidazol-2-ylmethyl)-3-methyl-2-(methylamino)pentanamide;dihydrochloride
CID 154916259
(2S)-3-methyl-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]pentanoic acid
CID 79864611
2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
CID 64511881
(2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid
CID 61198161

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid (CID 64518696) is (2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)N(C)Cc1ncc[nH]1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid?
The InChIKey is UXQFWUKKFGRUHD-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-4-8(2)10(11(17)18)15-12(19)16(3)7-9-13-5-6-14-9/h5-6,8,10H,4,7H2,1-3H3,(H,13,14)(H,15,19)(H,17,18)/t8-,10-/m0/s1.
What are the key properties of (2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid has a molecular weight of 268.32 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 64518696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).