(2S,3S)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid

C13H24N2O3 — CID 62854240

IUPAC(2S,3S)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N(C)CC1CCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-4-9(2)11(12(16)17)14-13(18)15(3)8-10-6-5-7-10/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t9-,11-/m0/s1
InChIKeyWMWGFKQGBVPOOU-ONGXEEELSA-N
MW256.35 g/mol
LogP1.93
Rot. Bonds6

About (2S,3S)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid (PubChem CID 62854240) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (2S,3S)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
PubChem CID62854240
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(2S,3S)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N(C)CC1CCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-4-9(2)11(12(16)17)14-13(18)15(3)8-10-6-5-7-10/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t9-,11-/m0/s1
InChIKeyWMWGFKQGBVPOOU-ONGXEEELSA-N
XLogP1.93
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid
CID 63275109
(2S,3S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid
CID 63275285
(2S)-2-[[cyclopropyl(cyclopropylmethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 64520008
(2S)-2-[[cyclopropyl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196193
(2R)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80756889
(2S)-3-methyl-2-[[methyl(2-methylbutyl)carbamoyl]amino]pentanoic acid
CID 61199113
2-(3-cyclobutylpropanoylamino)-3-methylpentanoic acid
CID 120520784
(2R)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 103927983
(2S)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 61449453
(2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid
CID 61198161
2-[[butan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61196445
3-methyl-2-[[methyl(piperidin-4-yl)carbamoyl]amino]pentanoic acid
CID 61408349

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid (CID 62854240) is (2S,3S)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)N(C)CC1CCC1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid?
The InChIKey is WMWGFKQGBVPOOU-ONGXEEELSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-4-9(2)11(12(16)17)14-13(18)15(3)8-10-6-5-7-10/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t9-,11-/m0/s1.
What are the key properties of (2S,3S)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 62854240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).