(2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid

C21H27NO4 — CID 99796489

IUPAC(2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
SMILESCCCCOc1cc(CN[C@@H](Cc2ccccc2)C(=O)O)ccc1OC
InChIInChI=1S/C21H27NO4/c1-3-4-12-26-20-14-17(10-11-19(20)25-2)15-22-18(21(23)24)13-16-8-6-5-7-9-16/h5-11,14,18,22H,3-4,12-13,15H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyKIGHKYHHNPBRSB-SFHVURJKSA-N
MW357.45 g/mol
LogP3.66
Rot. Bonds11

About (2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid

(2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid (PubChem CID 99796489) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
PubChem CID99796489
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
SMILESCCCCOc1cc(CN[C@@H](Cc2ccccc2)C(=O)O)ccc1OC
InChIInChI=1S/C21H27NO4/c1-3-4-12-26-20-14-17(10-11-19(20)25-2)15-22-18(21(23)24)13-16-8-6-5-7-9-16/h5-11,14,18,22H,3-4,12-13,15H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyKIGHKYHHNPBRSB-SFHVURJKSA-N
XLogP3.66
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid
CID 99796488
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120511483
(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-phenylpropanoic acid
CID 120510723
(2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid
CID 99796468
2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid
CID 82364722
2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
CID 64668160
(2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid
CID 87287970
2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid
CID 120510164
2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid
CID 82364745
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120510754

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid (CID 99796489) is (2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid is CCCCOc1cc(CN[C@@H](Cc2ccccc2)C(=O)O)ccc1OC.
What is the InChIKey of (2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid?
The InChIKey is KIGHKYHHNPBRSB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27NO4/c1-3-4-12-26-20-14-17(10-11-19(20)25-2)15-22-18(21(23)24)13-16-8-6-5-7-9-16/h5-11,14,18,22H,3-4,12-13,15H2,1-2H3,(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid?
(2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid has a molecular weight of 357.45 g/mol, XLogP of 3.66, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 99796489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).