methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylpentanoate

C16H24N2O3 — CID 942819

IUPACmethyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C16H24N2O3/c1-10(2)8-14(15(19)21-5)18-16(20)17-13-9-11(3)6-7-12(13)4/h6-7,9-10,14H,8H2,1-5H3,(H2,17,18,20)/t14-/m0/s1
InChIKeyPINVMOHATREELA-AWEZNQCLSA-N
MW292.38 g/mol
LogP3.01
Rot. Bonds5

About methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylpentanoate

methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylpentanoate (PubChem CID 942819) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylpentanoate
PubChem CID942819
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namemethyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C16H24N2O3/c1-10(2)8-14(15(19)21-5)18-16(20)17-13-9-11(3)6-7-12(13)4/h6-7,9-10,14H,8H2,1-5H3,(H2,17,18,20)/t14-/m0/s1
InChIKeyPINVMOHATREELA-AWEZNQCLSA-N
XLogP3.01
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoate
CID 3806589
methyl 2-[(2,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoate
CID 3720854
methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 944657
methyl 2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 3570816
2-amino-N-(2,5-dimethylphenyl)-4-methylpentanamide
CID 24690389
(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 945244
methyl (2R)-2-[(2,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoate
CID 51426599
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82767019
(2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61196510
(2S)-2-[(5-fluoro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61191548
methyl (2R)-4-methyl-2-(phenylcarbamoylamino)pentanoate
CID 721455
2-[(2,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 61199945

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylpentanoate (CID 942819) is methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylpentanoate?
The InChIKey is PINVMOHATREELA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10(2)8-14(15(19)21-5)18-16(20)17-13-9-11(3)6-7-12(13)4/h6-7,9-10,14H,8H2,1-5H3,(H2,17,18,20)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylpentanoate?
methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylpentanoate has a molecular weight of 292.38 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylpentanoate is sourced from PubChem (CID 942819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).