3-[benzylcarbamoyl-[(1-methylcyclopropyl)methyl]carbamoyl]-5-methylhexanoic acid

C21H30N2O4 — CID 22101964

IUPAC3-[benzylcarbamoyl-[(1-methylcyclopropyl)methyl]carbamoyl]-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)C(=O)N(CC1(C)CC1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H30N2O4/c1-15(2)11-17(12-18(24)25)19(26)23(14-21(3)9-10-21)20(27)22-13-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,22,27)(H,24,25)
InChIKeyYFQDCVATCRLRKG-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.66
Rot. Bonds9

About 3-[benzylcarbamoyl-[(1-methylcyclopropyl)methyl]carbamoyl]-5-methylhexanoic acid

3-[benzylcarbamoyl-[(1-methylcyclopropyl)methyl]carbamoyl]-5-methylhexanoic acid (PubChem CID 22101964) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 3-[benzylcarbamoyl-[(1-methylcyclopropyl)methyl]carbamoyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[benzylcarbamoyl-[(1-methylcyclopropyl)methyl]carbamoyl]-5-methylhexanoic acid
PubChem CID22101964
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name3-[benzylcarbamoyl-[(1-methylcyclopropyl)methyl]carbamoyl]-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)C(=O)N(CC1(C)CC1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H30N2O4/c1-15(2)11-17(12-18(24)25)19(26)23(14-21(3)9-10-21)20(27)22-13-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,22,27)(H,24,25)
InChIKeyYFQDCVATCRLRKG-UHFFFAOYSA-N
XLogP3.66
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[[2-(benzylamino)-2-oxo-1-(4-phenylphenyl)ethyl]-methylcarbamoyl]-5-methylhexanoic acid
CID 69484811
(3R)-3-[[1-(benzylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 10523588
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
(2S)-N-benzyl-2-hydroxy-4-methylpentanamide
CID 10822877
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 69487120
3-benzyl-1-hydroxy-1-methylurea
CID 22900753
(2R)-2-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylpentanoic acid
CID 119364123
3-[[2-(benzylamino)-2-oxoethyl]amino]butanoic acid
CID 54881576
(2R)-2-[[benzyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976178
1-benzyl-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 94035272
1-benzyl-3-butan-2-ylurea
CID 10512480

Frequently Asked Questions

What is the IUPAC name of 3-[benzylcarbamoyl-[(1-methylcyclopropyl)methyl]carbamoyl]-5-methylhexanoic acid?
The IUPAC name of 3-[benzylcarbamoyl-[(1-methylcyclopropyl)methyl]carbamoyl]-5-methylhexanoic acid (CID 22101964) is 3-[benzylcarbamoyl-[(1-methylcyclopropyl)methyl]carbamoyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[benzylcarbamoyl-[(1-methylcyclopropyl)methyl]carbamoyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[benzylcarbamoyl-[(1-methylcyclopropyl)methyl]carbamoyl]-5-methylhexanoic acid is CC(C)CC(CC(=O)O)C(=O)N(CC1(C)CC1)C(=O)NCc1ccccc1.
What is the InChIKey of 3-[benzylcarbamoyl-[(1-methylcyclopropyl)methyl]carbamoyl]-5-methylhexanoic acid?
The InChIKey is YFQDCVATCRLRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15(2)11-17(12-18(24)25)19(26)23(14-21(3)9-10-21)20(27)22-13-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,22,27)(H,24,25).
What are the key properties of 3-[benzylcarbamoyl-[(1-methylcyclopropyl)methyl]carbamoyl]-5-methylhexanoic acid?
3-[benzylcarbamoyl-[(1-methylcyclopropyl)methyl]carbamoyl]-5-methylhexanoic acid has a molecular weight of 374.48 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzylcarbamoyl-[(1-methylcyclopropyl)methyl]carbamoyl]-5-methylhexanoic acid is sourced from PubChem (CID 22101964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).