(2S)-2-[[1-(2,3-dihydro-1H-inden-2-yl)-2-ethoxy-2-oxoethyl]amino]propanoic acid

C16H21NO4 — CID 54203431

IUPAC(2S)-2-[[1-(2,3-dihydro-1H-inden-2-yl)-2-ethoxy-2-oxoethyl]amino]propanoic acid
SMILESCCOC(=O)C(N[C@@H](C)C(=O)O)C1Cc2ccccc2C1
InChIInChI=1S/C16H21NO4/c1-3-21-16(20)14(17-10(2)15(18)19)13-8-11-6-4-5-7-12(11)9-13/h4-7,10,13-14,17H,3,8-9H2,1-2H3,(H,18,19)/t10-,14?/m0/s1
InChIKeyPQVIORSKWXBDBT-XLLULAGJSA-N
MW291.35 g/mol
LogP1.40
Rot. Bonds6

About (2S)-2-[[1-(2,3-dihydro-1H-inden-2-yl)-2-ethoxy-2-oxoethyl]amino]propanoic acid

(2S)-2-[[1-(2,3-dihydro-1H-inden-2-yl)-2-ethoxy-2-oxoethyl]amino]propanoic acid (PubChem CID 54203431) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2S)-2-[[1-(2,3-dihydro-1H-inden-2-yl)-2-ethoxy-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2,3-dihydro-1H-inden-2-yl)-2-ethoxy-2-oxoethyl]amino]propanoic acid
PubChem CID54203431
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(2S)-2-[[1-(2,3-dihydro-1H-inden-2-yl)-2-ethoxy-2-oxoethyl]amino]propanoic acid
SMILESCCOC(=O)C(N[C@@H](C)C(=O)O)C1Cc2ccccc2C1
InChIInChI=1S/C16H21NO4/c1-3-21-16(20)14(17-10(2)15(18)19)13-8-11-6-4-5-7-12(11)9-13/h4-7,10,13-14,17H,3,8-9H2,1-2H3,(H,18,19)/t10-,14?/m0/s1
InChIKeyPQVIORSKWXBDBT-XLLULAGJSA-N
XLogP1.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[1-(2,3-dihydro-1H-inden-2-yl)-2-ethoxy-2-oxoethyl]amino]propanoic acid with MolForge

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Related Compounds

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CID 14036499
ethyl 3-(2,3-dihydro-1H-inden-2-ylamino)butanoate
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methyl (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetate
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CID 178025111
ethyl 2-[(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]propanoate
CID 110226024
ethyl 2-(2,3-dihydro-1H-inden-2-ylamino)oxyacetate
CID 171725944
(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 70386467
(1R)-1-(2,3-dihydro-1H-inden-2-yl)-1-(methylamino)propan-2-one
CID 59814447
2-(2,3-dihydro-1H-inden-2-yl)-2-(pent-4-enoxycarbonylamino)acetic acid
CID 59617538
ethyl 2-(2,3-dihydro-1H-inden-2-yl)acetate
CID 10104359
ethyl (1aR,7aS)-1a,2,7,7a-tetrahydro-1H-cyclopropa[b]naphthalene-1-carboxylate
CID 10488912

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2,3-dihydro-1H-inden-2-yl)-2-ethoxy-2-oxoethyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[1-(2,3-dihydro-1H-inden-2-yl)-2-ethoxy-2-oxoethyl]amino]propanoic acid (CID 54203431) is (2S)-2-[[1-(2,3-dihydro-1H-inden-2-yl)-2-ethoxy-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2,3-dihydro-1H-inden-2-yl)-2-ethoxy-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[1-(2,3-dihydro-1H-inden-2-yl)-2-ethoxy-2-oxoethyl]amino]propanoic acid is CCOC(=O)C(N[C@@H](C)C(=O)O)C1Cc2ccccc2C1.
What is the InChIKey of (2S)-2-[[1-(2,3-dihydro-1H-inden-2-yl)-2-ethoxy-2-oxoethyl]amino]propanoic acid?
The InChIKey is PQVIORSKWXBDBT-XLLULAGJSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-21-16(20)14(17-10(2)15(18)19)13-8-11-6-4-5-7-12(11)9-13/h4-7,10,13-14,17H,3,8-9H2,1-2H3,(H,18,19)/t10-,14?/m0/s1.
What are the key properties of (2S)-2-[[1-(2,3-dihydro-1H-inden-2-yl)-2-ethoxy-2-oxoethyl]amino]propanoic acid?
(2S)-2-[[1-(2,3-dihydro-1H-inden-2-yl)-2-ethoxy-2-oxoethyl]amino]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2,3-dihydro-1H-inden-2-yl)-2-ethoxy-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 54203431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).