(2S)-2-amino-3-[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]-N-propan-2-ylpropanamide

C26H38N2O4 — CID 146665945

IUPAC(2S)-2-amino-3-[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]-N-propan-2-ylpropanamide
SMILESCOc1c(C)c(C)c(OC)c(CCCOc2ccc(C[C@H](N)C(=O)NC(C)C)cc2)c1C
InChIInChI=1S/C26H38N2O4/c1-16(2)28-26(29)23(27)15-20-10-12-21(13-11-20)32-14-8-9-22-19(5)24(30-6)17(3)18(4)25(22)31-7/h10-13,16,23H,8-9,14-15,27H2,1-7H3,(H,28,29)/t23-/m0/s1
InChIKeyPJJBYLZWKKDXHL-QHCPKHFHSA-N
MW442.60 g/mol
LogP4.04
Rot. Bonds11

About (2S)-2-amino-3-[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]-N-propan-2-ylpropanamide

(2S)-2-amino-3-[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]-N-propan-2-ylpropanamide (PubChem CID 146665945) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]-N-propan-2-ylpropanamide
PubChem CID146665945
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name(2S)-2-amino-3-[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]-N-propan-2-ylpropanamide
SMILESCOc1c(C)c(C)c(OC)c(CCCOc2ccc(C[C@H](N)C(=O)NC(C)C)cc2)c1C
InChIInChI=1S/C26H38N2O4/c1-16(2)28-26(29)23(27)15-20-10-12-21(13-11-20)32-14-8-9-22-19(5)24(30-6)17(3)18(4)25(22)31-7/h10-13,16,23H,8-9,14-15,27H2,1-7H3,(H,28,29)/t23-/m0/s1
InChIKeyPJJBYLZWKKDXHL-QHCPKHFHSA-N
XLogP4.04
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(4-butoxyphenyl)-N-hydroxypropanamide
CID 87750253
2-amino-3-phenyl-N-propan-2-ylpropanamide
CID 15926064
methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate
CID 59873641
2-(aminomethyl)-N-propan-2-yl-3-(4-propoxyphenyl)propanamide
CID 62497613
(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
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(1-methoxypropan-2-yl)propanamide
CID 61148762
methyl (2S)-2-[[(2S)-2-amino-3-[4-(2-hydroxyethoxy)phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 59621061
(2S)-2-amino-N-(3-phenoxypropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 131720927
2-[5-[[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde
CID 174277687
5-[4-(4-aminobutoxy)phenyl]-2-[[(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoyl]amino]pentanamide
CID 162757928
2-amino-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-3-(4-phenylphenyl)propanamide
CID 135306568
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-amino-3-[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]-N-propan-2-ylpropanamide (CID 146665945) is (2S)-2-amino-3-[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-amino-3-[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-amino-3-[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]-N-propan-2-ylpropanamide is COc1c(C)c(C)c(OC)c(CCCOc2ccc(C[C@H](N)C(=O)NC(C)C)cc2)c1C.
What is the InChIKey of (2S)-2-amino-3-[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]-N-propan-2-ylpropanamide?
The InChIKey is PJJBYLZWKKDXHL-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-16(2)28-26(29)23(27)15-20-10-12-21(13-11-20)32-14-8-9-22-19(5)24(30-6)17(3)18(4)25(22)31-7/h10-13,16,23H,8-9,14-15,27H2,1-7H3,(H,28,29)/t23-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]-N-propan-2-ylpropanamide?
(2S)-2-amino-3-[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]-N-propan-2-ylpropanamide has a molecular weight of 442.60 g/mol, XLogP of 4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 146665945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).