3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid

C16H22N2O3 — CID 61180890

IUPAC3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
SMILESCC(C)C(NC(=O)Nc1cccc2c1CCCC2)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-10(2)14(15(19)20)18-16(21)17-13-9-5-7-11-6-3-4-8-12(11)13/h5,7,9-10,14H,3-4,6,8H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyAVKLNJGBRSYDKQ-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.80
Rot. Bonds4

About 3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid

3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid (PubChem CID 61180890) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
PubChem CID61180890
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
SMILESCC(C)C(NC(=O)Nc1cccc2c1CCCC2)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-10(2)14(15(19)20)18-16(21)17-13-9-5-7-11-6-3-4-8-12(11)13/h5,7,9-10,14H,3-4,6,8H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyAVKLNJGBRSYDKQ-UHFFFAOYSA-N
XLogP2.80
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid
CID 54991255
3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butanoic acid
CID 103232448
1-(1-cyclopropylethyl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 47133281
3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)butanoic acid
CID 116536577
2-chloro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 18070040
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61183462
ethane;N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 178170556
1-tert-butyl-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 5016526
(2S)-2-amino-3,3-dimethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide
CID 61147977
(2S)-2-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
CID 107837911
2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61207863
2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 3546923

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid (CID 61180890) is 3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid is CC(C)C(NC(=O)Nc1cccc2c1CCCC2)C(=O)O.
What is the InChIKey of 3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid?
The InChIKey is AVKLNJGBRSYDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10(2)14(15(19)20)18-16(21)17-13-9-5-7-11-6-3-4-8-12(11)13/h5,7,9-10,14H,3-4,6,8H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid?
3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61180890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).