2-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid

C16H22N2O3 — CID 80541261

IUPAC2-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
SMILESCC(CCNC(=O)NC1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-11(15(19)20)9-10-17-16(21)18-14-8-4-6-12-5-2-3-7-13(12)14/h2-3,5,7,11,14H,4,6,8-10H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyYIEGQYPGQKDQHZ-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.47
Rot. Bonds5

About 2-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid

2-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid (PubChem CID 80541261) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
PubChem CID80541261
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
SMILESCC(CCNC(=O)NC1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-11(15(19)20)9-10-17-16(21)18-14-8-4-6-12-5-2-3-7-13(12)14/h2-3,5,7,11,14H,4,6,8-10H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyYIEGQYPGQKDQHZ-UHFFFAOYSA-N
XLogP2.47
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylpentyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 42954663
1-(2-hydroxyethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 21393473
1-[2-(propan-2-ylsulfamoyl)ethyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 122160044
(2R)-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid
CID 78988055
2-methoxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid
CID 106110085
2-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propanoic acid
CID 43652090
1-[2-(methanesulfonamido)ethyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 134006236
(2S,3R)-3-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
CID 104966185
(2S)-3-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid
CID 944231
1-[(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)methyl]cyclopropane-1-carboxylic acid
CID 115451567
2-methyl-3-(methylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 79196084
1-[2-(2-methoxyphenyl)ethyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 46486313

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid (CID 80541261) is 2-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid is CC(CCNC(=O)NC1CCCc2ccccc21)C(=O)O.
What is the InChIKey of 2-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid?
The InChIKey is YIEGQYPGQKDQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(15(19)20)9-10-17-16(21)18-14-8-4-6-12-5-2-3-7-13(12)14/h2-3,5,7,11,14H,4,6,8-10H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid?
2-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 80541261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).