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

C18H26N2O3 — CID 664321

IUPACmethyl (2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)NC1CCCc2ccccc21
InChIInChI=1S/C18H26N2O3/c1-12(2)11-16(17(21)23-3)20-18(22)19-15-10-6-8-13-7-4-5-9-14(13)15/h4-5,7,9,12,15-16H,6,8,10-11H2,1-3H3,(H2,19,20,22)/t15?,16-/m0/s1
InChIKeyUWYYJGGQSCUZOH-LYKKTTPLSA-N
MW318.42 g/mol
LogP2.95
Rot. Bonds5

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

methyl (2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoate (PubChem CID 664321) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoate
PubChem CID664321
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Namemethyl (2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)NC1CCCc2ccccc21
InChIInChI=1S/C18H26N2O3/c1-12(2)11-16(17(21)23-3)20-18(22)19-15-10-6-8-13-7-4-5-9-14(13)15/h4-5,7,9,12,15-16H,6,8,10-11H2,1-3H3,(H2,19,20,22)/t15?,16-/m0/s1
InChIKeyUWYYJGGQSCUZOH-LYKKTTPLSA-N
XLogP2.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-2-(3-Benzyl-ureido)-3-phenyl-propionic acid methyl ester
CID 1996476
(R)-2-(3-Benzyl-ureido)-propionic acid methyl ester
CID 5623626
(R)-2-(3-Benzyl-3-methyl-ureido)-3-phenyl-propionic acid methyl ester
CID 2026523
(R)-2-(3-Allyl-ureido)-3-phenyl-propionic acid methyl ester
CID 2033257
methyl N-[(4-phenylbutan-2-yl)carbamoyl]-L-phenylalaninate
CID 17575566
(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
N-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-L-valine
CID 664101
methyl N-[(1-benzylpiperidin-4-yl)carbamoyl]-L-valinate
CID 664811
(S)-2-[3-(1-Benzyl-piperidin-4-yl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 9551642
methyl N-[(2-phenylethyl)carbamoyl]-D-phenylalaninate
CID 1798247

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoate (CID 664321) is methyl (2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)NC1CCCc2ccccc21.
What is the InChIKey of methyl (2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoate?
The InChIKey is UWYYJGGQSCUZOH-LYKKTTPLSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-12(2)11-16(17(21)23-3)20-18(22)19-15-10-6-8-13-7-4-5-9-14(13)15/h4-5,7,9,12,15-16H,6,8,10-11H2,1-3H3,(H2,19,20,22)/t15?,16-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoate?
methyl (2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoate has a molecular weight of 318.42 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)pentanoate is sourced from PubChem (CID 664321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).