(2S)-2-(methoxyamino)-3-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]propanoic acid

C21H24N2O3 — CID 87585745

IUPAC(2S)-2-(methoxyamino)-3-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]propanoic acid
SMILESCON[C@@H](Cc1c(C)n(Cc2cccc(C)c2)c2ccccc12)C(=O)O
InChIInChI=1S/C21H24N2O3/c1-14-7-6-8-16(11-14)13-23-15(2)18(12-19(21(24)25)22-26-3)17-9-4-5-10-20(17)23/h4-11,19,22H,12-13H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyDEORKSAFTBHGOD-IBGZPJMESA-N
MW352.43 g/mol
LogP3.45
Rot. Bonds7

About (2S)-2-(methoxyamino)-3-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]propanoic acid

(2S)-2-(methoxyamino)-3-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]propanoic acid (PubChem CID 87585745) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (2S)-2-(methoxyamino)-3-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(methoxyamino)-3-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]propanoic acid
PubChem CID87585745
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(2S)-2-(methoxyamino)-3-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]propanoic acid
SMILESCON[C@@H](Cc1c(C)n(Cc2cccc(C)c2)c2ccccc12)C(=O)O
InChIInChI=1S/C21H24N2O3/c1-14-7-6-8-16(11-14)13-23-15(2)18(12-19(21(24)25)22-26-3)17-9-4-5-10-20(17)23/h4-11,19,22H,12-13H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyDEORKSAFTBHGOD-IBGZPJMESA-N
XLogP3.45
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid
CID 91690082
(2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 87585696
(2S)-2-(chloroamino)-3-[2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]indol-3-yl]propanoic acid
CID 87585953
methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate
CID 57270880
methane;9-[(3-methylphenyl)methyl]carbazole
CID 159308792
(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-[1-[(3-fluorophenyl)methyl]-2-methylindol-3-yl]propanoic acid
CID 68812447
methyl 2-[6-chloro-2,5-dimethyl-1-[(3-methylphenyl)methyl]indol-3-yl]acetate
CID 71070781
2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 68956846
3-[1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881495
(2S)-3-(1-benzyl-5-methoxy-2-methylindol-3-yl)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid
CID 68814696
(2R)-2-[[3-[[2-methyl-3-(4-methylbenzoyl)indol-1-yl]methyl]phenyl]methoxy]propanoic acid
CID 59430819
ethyl 2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetate
CID 151007121

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxyamino)-3-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-(methoxyamino)-3-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]propanoic acid (CID 87585745) is (2S)-2-(methoxyamino)-3-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-(methoxyamino)-3-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-(methoxyamino)-3-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]propanoic acid is CON[C@@H](Cc1c(C)n(Cc2cccc(C)c2)c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-(methoxyamino)-3-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]propanoic acid?
The InChIKey is DEORKSAFTBHGOD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14-7-6-8-16(11-14)13-23-15(2)18(12-19(21(24)25)22-26-3)17-9-4-5-10-20(17)23/h4-11,19,22H,12-13H2,1-3H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-2-(methoxyamino)-3-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]propanoic acid?
(2S)-2-(methoxyamino)-3-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]propanoic acid has a molecular weight of 352.43 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxyamino)-3-[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 87585745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).