(2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)cyclopropyl]phenyl]propanamide

C22H28N2O6 — CID 45487092

IUPAC(2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)cyclopropyl]phenyl]propanamide
SMILESCOc1ccc(C2CC2c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO
InChIInChI=1S/C22H28N2O6/c1-27-18-6-5-12(7-17(18)24-22(26)16(23)11-25)14-10-15(14)13-8-19(28-2)21(30-4)20(9-13)29-3/h5-9,14-16,25H,10-11,23H2,1-4H3,(H,24,26)/t14?,15?,16-/m0/s1
InChIKeyMRXKEWDMRDRUAD-GPANFISMSA-N
MW416.47 g/mol
LogP2.25
Rot. Bonds9

About (2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)cyclopropyl]phenyl]propanamide

(2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)cyclopropyl]phenyl]propanamide (PubChem CID 45487092) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)cyclopropyl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)cyclopropyl]phenyl]propanamide
PubChem CID45487092
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name(2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)cyclopropyl]phenyl]propanamide
SMILESCOc1ccc(C2CC2c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO
InChIInChI=1S/C22H28N2O6/c1-27-18-6-5-12(7-17(18)24-22(26)16(23)11-25)14-10-15(14)13-8-19(28-2)21(30-4)20(9-13)29-3/h5-9,14-16,25H,10-11,23H2,1-4H3,(H,24,26)/t14?,15?,16-/m0/s1
InChIKeyMRXKEWDMRDRUAD-GPANFISMSA-N
XLogP2.25
TPSA112.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide
CID 69348706
2-methoxy-5-[(1S,2R)-2-(3,4,5-trimethoxyphenyl)cyclopropyl]phenol
CID 71524985
(2S)-2-amino-N-[2-methoxy-5-[(2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl]-3-phenylpropanamide
CID 71654416
2-amino-N-(2,5-dimethoxyphenyl)pentanamide;hydrochloride
CID 119263329
(2S)-2-amino-3-hydroxy-N-[2-methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalen-1-yl]propanamide;hydrochloride
CID 127025904
2-amino-N-(2,5-dimethoxyphenyl)-3,3-dimethylbutanamide
CID 76892238
2-amino-N-(2-methoxy-5-methylphenyl)-4-methylpentanamide
CID 24690909
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
[(2S)-3-hydroxy-1-[2-methoxy-5-[(3,4,5-trimethoxyphenyl)diazenyl]anilino]-1-oxopropan-2-yl]azanium
CID 140774809
[(2S)-3-hydroxy-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopropan-2-yl]azanium chloride
CID 135019706
(2S)-2-amino-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-methylbutanamide
CID 68521811
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methoxybenzamide
CID 61179555

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)cyclopropyl]phenyl]propanamide?
The IUPAC name of (2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)cyclopropyl]phenyl]propanamide (CID 45487092) is (2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)cyclopropyl]phenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)cyclopropyl]phenyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)cyclopropyl]phenyl]propanamide is COc1ccc(C2CC2c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO.
What is the InChIKey of (2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)cyclopropyl]phenyl]propanamide?
The InChIKey is MRXKEWDMRDRUAD-GPANFISMSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-27-18-6-5-12(7-17(18)24-22(26)16(23)11-25)14-10-15(14)13-8-19(28-2)21(30-4)20(9-13)29-3/h5-9,14-16,25H,10-11,23H2,1-4H3,(H,24,26)/t14?,15?,16-/m0/s1.
What are the key properties of (2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)cyclopropyl]phenyl]propanamide?
(2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)cyclopropyl]phenyl]propanamide has a molecular weight of 416.47 g/mol, XLogP of 2.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)cyclopropyl]phenyl]propanamide is sourced from PubChem (CID 45487092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).