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

C16H22N2O3 — CID 664101

IUPAC(2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)NC1CCCc2ccccc21)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/h3-4,6,8,10,13-14H,5,7,9H2,1-2H3,(H,19,20)(H2,17,18,21)/t13?,14-/m0/s1
InChIKeyJYPNGGRDXVGZQZ-KZUDCZAMSA-N
MW290.36 g/mol
LogP2.47
Rot. Bonds4

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

(2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid (PubChem CID 664101) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
PubChem CID664101
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)NC1CCCc2ccccc21)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/h3-4,6,8,10,13-14H,5,7,9H2,1-2H3,(H,19,20)(H2,17,18,21)/t13?,14-/m0/s1
InChIKeyJYPNGGRDXVGZQZ-KZUDCZAMSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-2-[3-(4-Fluoro-benzyl)-ureido]-3-methyl-butyric acid
CID 938687
N-[(4-benzylpiperidin-1-yl)carbonyl]-L-valine
CID 946848
(S)-2-[3-(4-Fluoro-benzyl)-ureido]-3-methyl-pentanoic acid
CID 16682252
(S)-2-[3-(4-Methyl-benzyl)-ureido]-3-phenyl-propionic acid
CID 941561
(2S)-3-methyl-2-[[oxo-(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]amino]pentanoic acid
CID 663634
2-(3-Benzyl-ureido)-3-methyl-pentanoic acid
CID 663644
methyl N-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-L-valinate
CID 663758
(2S)-4-methyl-2-[[oxo-(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]amino]pentanoic acid methyl ester
CID 664321
N-{[2-(4-fluorophenyl)ethyl]carbamoyl}-L-valine
CID 664542
(S)-2-(3-phenethylureido)propanoic acid
CID 664702
(S)-2-[3-(1-Benzyl-piperidin-4-yl)-ureido]-3-methyl-butyric acid
CID 945258
(S)-2-[3-(4-Fluoro-benzyl)-ureido]-4-methyl-pentanoic acid
CID 7560044

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid (CID 664101) is (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid is CC(C)[C@H](NC(=O)NC1CCCc2ccccc21)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid?
The InChIKey is JYPNGGRDXVGZQZ-KZUDCZAMSA-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/h3-4,6,8,10,13-14H,5,7,9H2,1-2H3,(H,19,20)(H2,17,18,21)/t13?,14-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid?
(2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 664101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).