(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid

C19H18N2O4 — CID 57089143

IUPAC(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
SMILESN[C@@](Cc1c[nH]c2ccccc12)(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C19H18N2O4/c20-19(17(22)23,18(24)25-12-13-6-2-1-3-7-13)10-14-11-21-16-9-5-4-8-15(14)16/h1-9,11,21H,10,12,20H2,(H,22,23)/t19-/m0/s1
InChIKeyJTGUJVOUHOGSCS-IBGZPJMESA-N
MW338.36 g/mol
LogP2.24
Rot. Bonds6

About (2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid

(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid (PubChem CID 57089143) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
PubChem CID57089143
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
SMILESN[C@@](Cc1c[nH]c2ccccc12)(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C19H18N2O4/c20-19(17(22)23,18(24)25-12-13-6-2-1-3-7-13)10-14-11-21-16-9-5-4-8-15(14)16/h1-9,11,21H,10,12,20H2,(H,22,23)/t19-/m0/s1
InChIKeyJTGUJVOUHOGSCS-IBGZPJMESA-N
XLogP2.24
TPSA105.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenoxypropanoic acid
CID 154079459
2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 21116792
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603
diethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate
CID 11502438
benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 3084617
[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium chloride
CID 10980445
benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 44629900
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
(2R)-2-amino-2-[(dimethylamino)methyl]-3-(1H-indol-3-yl)propanoic acid
CID 70101978
(2R)-2-amino-3-(4-azido-2,3,5,6-tetrafluorophenyl)-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid
CID 54316679
2-ethoxycarbonyl-2-(1H-indol-3-ylmethyl)butanedioic acid
CID 10313865

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid?
The IUPAC name of (2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid (CID 57089143) is (2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid?
The canonical SMILES for (2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid is N[C@@](Cc1c[nH]c2ccccc12)(C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid?
The InChIKey is JTGUJVOUHOGSCS-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18N2O4/c20-19(17(22)23,18(24)25-12-13-6-2-1-3-7-13)10-14-11-21-16-9-5-4-8-15(14)16/h1-9,11,21H,10,12,20H2,(H,22,23)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid?
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid has a molecular weight of 338.36 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 57089143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).