[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate

C23H29N3O4 — CID 7617261

IUPAC[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCc1ccccc1CN(C)C(=O)COC(=O)[C@H](NC(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C23H29N3O4/c1-16(2)21(25-23(29)24-19-12-6-5-7-13-19)22(28)30-15-20(27)26(4)14-18-11-9-8-10-17(18)3/h5-13,16,21H,14-15H2,1-4H3,(H2,24,25,29)/t21-/m1/s1
InChIKeyHYQUUSOCQLKUKJ-OAQYLSRUSA-N
MW411.50 g/mol
LogP3.34
Rot. Bonds8

About [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate

[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 7617261) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID7617261
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCc1ccccc1CN(C)C(=O)COC(=O)[C@H](NC(=O)Nc1ccccc1)C(C)C
InChIInChI=1S/C23H29N3O4/c1-16(2)21(25-23(29)24-19-12-6-5-7-13-19)22(28)30-15-20(27)26(4)14-18-11-9-8-10-17(18)3/h5-13,16,21H,14-15H2,1-4H3,(H2,24,25,29)/t21-/m1/s1
InChIKeyHYQUUSOCQLKUKJ-OAQYLSRUSA-N
XLogP3.34
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate with MolForge

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616948
[2-(N-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617162
(2-amino-2-oxoethyl) (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617134
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617215
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617291
(2-chlorophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617147
[2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617252
[2-(4-carbamoylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617290
[2-(4-acetylanilino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617308
[2-(4-acetylanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617307
[2-(2-methoxyethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616904
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617103

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 7617261) is [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is Cc1ccccc1CN(C)C(=O)COC(=O)[C@H](NC(=O)Nc1ccccc1)C(C)C.
What is the InChIKey of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is HYQUUSOCQLKUKJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-16(2)21(25-23(29)24-19-12-6-5-7-13-19)22(28)30-15-20(27)26(4)14-18-11-9-8-10-17(18)3/h5-13,16,21H,14-15H2,1-4H3,(H2,24,25,29)/t21-/m1/s1.
What are the key properties of [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 411.50 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 7617261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).