2-amino-N-[1-amino-3-(2-methyl-4-propan-2-ylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide

C23H31N3O3 — CID 91538417

IUPAC2-amino-N-[1-amino-3-(2-methyl-4-propan-2-ylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CC(N)C(=O)NC(Cc2ccc(C(C)C)cc2C)C(N)=O)cc1
InChIInChI=1S/C23H31N3O3/c1-14(2)17-7-8-18(15(3)11-17)13-21(22(25)27)26-23(28)20(24)12-16-5-9-19(29-4)10-6-16/h5-11,14,20-21H,12-13,24H2,1-4H3,(H2,25,27)(H,26,28)
InChIKeyUSGMJTYFUJMYRD-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.21
Rot. Bonds9

About 2-amino-N-[1-amino-3-(2-methyl-4-propan-2-ylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide

2-amino-N-[1-amino-3-(2-methyl-4-propan-2-ylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide (PubChem CID 91538417) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-amino-N-[1-amino-3-(2-methyl-4-propan-2-ylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-amino-N-[1-amino-3-(2-methyl-4-propan-2-ylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide
PubChem CID91538417
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name2-amino-N-[1-amino-3-(2-methyl-4-propan-2-ylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CC(N)C(=O)NC(Cc2ccc(C(C)C)cc2C)C(N)=O)cc1
InChIInChI=1S/C23H31N3O3/c1-14(2)17-7-8-18(15(3)11-17)13-21(22(25)27)26-23(28)20(24)12-16-5-9-19(29-4)10-6-16/h5-11,14,20-21H,12-13,24H2,1-4H3,(H2,25,27)(H,26,28)
InChIKeyUSGMJTYFUJMYRD-UHFFFAOYSA-N
XLogP2.21
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[(2S)-1-amino-3-(4-hydroxy-2-methylphenyl)-1-oxopropan-2-yl]-3-(4-hydroxy-2-methylphenyl)propanamide
CID 56985901
(2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane
CID 160621097
dimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate
CID 25188721
2-amino-N-(2-amino-2-oxoethyl)-3-(4-methoxyphenyl)propanamide;1,2-xylene
CID 143923908
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664
3-(4-methoxyphenyl)-2-(methylamino)propanamide
CID 19003692
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
2-amino-3-(4-propan-2-ylphenyl)propanamide
CID 64990650
(2S)-2-amino-N-(1-amino-1-oxopropan-2-yl)-3-naphthalen-2-ylpropanamide
CID 91406698
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-amino-3-(2-methyl-4-propan-2-ylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of 2-amino-N-[1-amino-3-(2-methyl-4-propan-2-ylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide (CID 91538417) is 2-amino-N-[1-amino-3-(2-methyl-4-propan-2-ylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 2-amino-N-[1-amino-3-(2-methyl-4-propan-2-ylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for 2-amino-N-[1-amino-3-(2-methyl-4-propan-2-ylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide is COc1ccc(CC(N)C(=O)NC(Cc2ccc(C(C)C)cc2C)C(N)=O)cc1.
What is the InChIKey of 2-amino-N-[1-amino-3-(2-methyl-4-propan-2-ylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is USGMJTYFUJMYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-14(2)17-7-8-18(15(3)11-17)13-21(22(25)27)26-23(28)20(24)12-16-5-9-19(29-4)10-6-16/h5-11,14,20-21H,12-13,24H2,1-4H3,(H2,25,27)(H,26,28).
What are the key properties of 2-amino-N-[1-amino-3-(2-methyl-4-propan-2-ylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide?
2-amino-N-[1-amino-3-(2-methyl-4-propan-2-ylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 397.52 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-amino-3-(2-methyl-4-propan-2-ylphenyl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 91538417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).