methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methylcyclohex-2-en-1-yl)benzoyl]amino]-3-phenylpropanoate

C25H29NO5 — CID 156715874

IUPACmethyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methylcyclohex-2-en-1-yl)benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)cc(O)c(C2C=C(C)CCC2)c1O
InChIInChI=1S/C25H29NO5/c1-15-8-7-11-18(12-15)22-20(27)13-16(2)21(23(22)28)24(29)26-19(25(30)31-3)14-17-9-5-4-6-10-17/h4-6,9-10,12-13,18-19,27-28H,7-8,11,14H2,1-3H3,(H,26,29)/t18?,19-/m0/s1
InChIKeyNWDKCVVSOWATIB-GGYWPGCISA-N
MW423.51 g/mol
LogP4.13
Rot. Bonds6

About methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methylcyclohex-2-en-1-yl)benzoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methylcyclohex-2-en-1-yl)benzoyl]amino]-3-phenylpropanoate (PubChem CID 156715874) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methylcyclohex-2-en-1-yl)benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methylcyclohex-2-en-1-yl)benzoyl]amino]-3-phenylpropanoate
PubChem CID156715874
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Namemethyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methylcyclohex-2-en-1-yl)benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)cc(O)c(C2C=C(C)CCC2)c1O
InChIInChI=1S/C25H29NO5/c1-15-8-7-11-18(12-15)22-20(27)13-16(2)21(23(22)28)24(29)26-19(25(30)31-3)14-17-9-5-4-6-10-17/h4-6,9-10,12-13,18-19,27-28H,7-8,11,14H2,1-3H3,(H,26,29)/t18?,19-/m0/s1
InChIKeyNWDKCVVSOWATIB-GGYWPGCISA-N
XLogP4.13
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carbonyl)amino]-3-phenylpropanoate
CID 167191761
2,4-dihydroxy-N,6-dimethyl-3-(3-methylcyclohex-2-en-1-yl)benzamide
CID 156715882
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-phenylpropanoate
CID 20624106
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
methyl 2-[(2,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoate
CID 3720854
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate
CID 59932404
methyl 2-[(3-aminocyclopentanecarbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 119726356
ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate
CID 129232233
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] cyclohexanecarboxylate
CID 9017205

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methylcyclohex-2-en-1-yl)benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methylcyclohex-2-en-1-yl)benzoyl]amino]-3-phenylpropanoate (CID 156715874) is methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methylcyclohex-2-en-1-yl)benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methylcyclohex-2-en-1-yl)benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methylcyclohex-2-en-1-yl)benzoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)cc(O)c(C2C=C(C)CCC2)c1O.
What is the InChIKey of methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methylcyclohex-2-en-1-yl)benzoyl]amino]-3-phenylpropanoate?
The InChIKey is NWDKCVVSOWATIB-GGYWPGCISA-N. The full InChI is InChI=1S/C25H29NO5/c1-15-8-7-11-18(12-15)22-20(27)13-16(2)21(23(22)28)24(29)26-19(25(30)31-3)14-17-9-5-4-6-10-17/h4-6,9-10,12-13,18-19,27-28H,7-8,11,14H2,1-3H3,(H,26,29)/t18?,19-/m0/s1.
What are the key properties of methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methylcyclohex-2-en-1-yl)benzoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methylcyclohex-2-en-1-yl)benzoyl]amino]-3-phenylpropanoate has a molecular weight of 423.51 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2,4-dihydroxy-6-methyl-3-(3-methylcyclohex-2-en-1-yl)benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 156715874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).