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

C17H24N2O3 — CID 663634

IUPAC(2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NC1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C17H24N2O3/c1-3-11(2)15(16(20)21)19-17(22)18-14-10-6-8-12-7-4-5-9-13(12)14/h4-5,7,9,11,14-15H,3,6,8,10H2,1-2H3,(H,20,21)(H2,18,19,22)/t11?,14?,15-/m0/s1
InChIKeyJBXTXIBJTZOOPH-KWCHVYNWSA-N
MW304.39 g/mol
LogP2.86
Rot. Bonds5

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

(2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoic acid (PubChem CID 663634) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoic acid
PubChem CID663634
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NC1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C17H24N2O3/c1-3-11(2)15(16(20)21)19-17(22)18-14-10-6-8-12-7-4-5-9-13(12)14/h4-5,7,9,11,14-15H,3,6,8,10H2,1-2H3,(H,20,21)(H2,18,19,22)/t11?,14?,15-/m0/s1
InChIKeyJBXTXIBJTZOOPH-KWCHVYNWSA-N
XLogP2.86
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.86
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
(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
(S)-2-(3-((S)-1-Carboxy-5-(naphthalen-1-ylmethylamino)pentyl)-ureido)pentanedioic Acid
CID 24953445
(2S,3S)-3-methyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 25575840
N-[(4-fluorobenzyl)carbamoyl]-L-phenylalanine
CID 663367
2-(3-Benzyl-ureido)-3-methyl-pentanoic acid
CID 663644
methyl N-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-L-valinate
CID 663758
N-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-L-valine
CID 664101
(2S)-4-methyl-2-[[oxo-(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]amino]pentanoic acid methyl ester
CID 664321
N-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}-L-phenylalanine
CID 664635
(S)-2-[3-(1-Benzyl-piperidin-4-yl)-ureido]-3-methyl-butyric acid
CID 945258

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoic acid (CID 663634) is (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoic acid is CCC(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)pentanoic acid?
The InChIKey is JBXTXIBJTZOOPH-KWCHVYNWSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-3-11(2)15(16(20)21)19-17(22)18-14-10-6-8-12-7-4-5-9-13(12)14/h4-5,7,9,11,14-15H,3,6,8,10H2,1-2H3,(H,20,21)(H2,18,19,22)/t11?,14?,15-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoic acid?
(2S)-3-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoic acid has a molecular weight of 304.39 g/mol, XLogP of 2.86, 5 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)pentanoic acid is sourced from PubChem (CID 663634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).