(2S)-2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid

C15H26N2O3 — CID 63682031

IUPAC(2S)-2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)CC1CC2CCC1C2)C(=O)O
InChIInChI=1S/C15H26N2O3/c1-9(2)13(14(18)19)16-15(20)17(3)8-12-7-10-4-5-11(12)6-10/h9-13H,4-8H2,1-3H3,(H,16,20)(H,18,19)/t10?,11?,12?,13-/m0/s1
InChIKeyIZPQLQCFRCFGPJ-SKQCGHHBSA-N
MW282.38 g/mol
LogP2.17
Rot. Bonds5

About (2S)-2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid (PubChem CID 63682031) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is (2S)-2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
PubChem CID63682031
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name(2S)-2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)N(C)CC1CC2CCC1C2)C(=O)O
InChIInChI=1S/C15H26N2O3/c1-9(2)13(14(18)19)16-15(20)17(3)8-12-7-10-4-5-11(12)6-10/h9-13H,4-8H2,1-3H3,(H,16,20)(H,18,19)/t10?,11?,12?,13-/m0/s1
InChIKeyIZPQLQCFRCFGPJ-SKQCGHHBSA-N
XLogP2.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
CID 63682043
N-[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]-2-chloropropanamide
CID 63684997
3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-oxopropanoic acid
CID 63685758
3-[[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]methyl]pentanoic acid
CID 81068551
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-cyclobutyl-1-methylurea
CID 116656057
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 77017047
3-hydroxy-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]butanoic acid
CID 63859003
2-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-N-methylbutanamide
CID 63683674
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-cyano-N,3-dimethylbutanamide
CID 55233234
N-[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]-3-chloropropanamide
CID 55233841
3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61436226
(2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid
CID 79315110

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid (CID 63682031) is (2S)-2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)N(C)CC1CC2CCC1C2)C(=O)O.
What is the InChIKey of (2S)-2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is IZPQLQCFRCFGPJ-SKQCGHHBSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-9(2)13(14(18)19)16-15(20)17(3)8-12-7-10-4-5-11(12)6-10/h9-13H,4-8H2,1-3H3,(H,16,20)(H,18,19)/t10?,11?,12?,13-/m0/s1.
What are the key properties of (2S)-2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 282.38 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 63682031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).