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

C16H24N2O3 — CID 8934238

IUPAC(2,5-dimethylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylpentanoate
SMILESCc1ccc(C)c(COC(=O)[C@H](CC(C)C)NC(N)=O)c1
InChIInChI=1S/C16H24N2O3/c1-10(2)7-14(18-16(17)20)15(19)21-9-13-8-11(3)5-6-12(13)4/h5-6,8,10,14H,7,9H2,1-4H3,(H3,17,18,20)/t14-/m0/s1
InChIKeyCOTPRMROYXCUIP-AWEZNQCLSA-N
MW292.38 g/mol
LogP2.43
Rot. Bonds6

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

(2,5-dimethylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylpentanoate (PubChem CID 8934238) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylpentanoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylpentanoate
PubChem CID8934238
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(2,5-dimethylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylpentanoate
SMILESCc1ccc(C)c(COC(=O)[C@H](CC(C)C)NC(N)=O)c1
InChIInChI=1S/C16H24N2O3/c1-10(2)7-14(18-16(17)20)15(19)21-9-13-8-11(3)5-6-12(13)4/h5-6,8,10,14H,7,9H2,1-4H3,(H3,17,18,20)/t14-/m0/s1
InChIKeyCOTPRMROYXCUIP-AWEZNQCLSA-N
XLogP2.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(carbamoylamino)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-methylpentanamide
CID 36748896
(2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid
CID 120510814
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylpentanoate
CID 2409785
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate
CID 2409784
(2S)-2-(carbamoylamino)-4-methyl-N-(4-methylphenyl)pentanamide
CID 7910463
methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 942819
2-[(2,5-dimethylphenyl)methylsulfanyl]propanamide
CID 47160172
(2,5-dimethylphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928256
(4-methylphenyl)methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 51340785
methyl 2-[1-(2,4-dimethylphenyl)ethylamino]-4-methylpentanoate
CID 43689048
1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate
CID 7133814
2-[(2,5-dimethylphenyl)methylamino]ethylurea
CID 83111203

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylpentanoate?
The IUPAC name of (2,5-dimethylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylpentanoate (CID 8934238) is (2,5-dimethylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylpentanoate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylpentanoate?
The canonical SMILES for (2,5-dimethylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylpentanoate is Cc1ccc(C)c(COC(=O)[C@H](CC(C)C)NC(N)=O)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylpentanoate?
The InChIKey is COTPRMROYXCUIP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10(2)7-14(18-16(17)20)15(19)21-9-13-8-11(3)5-6-12(13)4/h5-6,8,10,14H,7,9H2,1-4H3,(H3,17,18,20)/t14-/m0/s1.
What are the key properties of (2,5-dimethylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylpentanoate?
(2,5-dimethylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylpentanoate has a molecular weight of 292.38 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylpentanoate is sourced from PubChem (CID 8934238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).