(2S)-1-[(2S)-2-[(3-cyclopropyl-1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C20H32N2O5 — CID 70468993

IUPAC(2S)-1-[(2S)-2-[(3-cyclopropyl-1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCOC(=O)C(CC1CC1)N[C@@H](C)C(=O)N1C2CCCCC2C[C@H]1C(=O)O
InChIInChI=1S/C20H32N2O5/c1-3-27-20(26)15(10-13-8-9-13)21-12(2)18(23)22-16-7-5-4-6-14(16)11-17(22)19(24)25/h12-17,21H,3-11H2,1-2H3,(H,24,25)/t12-,14?,15?,16?,17-/m0/s1
InChIKeyUUOYJXBHIFHDCK-MMRXQZHGSA-N
MW380.49 g/mol
LogP1.94
Rot. Bonds8

About (2S)-1-[(2S)-2-[(3-cyclopropyl-1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S)-1-[(2S)-2-[(3-cyclopropyl-1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 70468993) has the molecular formula C20H32N2O5 and a molecular weight of 380.49 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(3-cyclopropyl-1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(3-cyclopropyl-1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID70468993
Molecular FormulaC20H32N2O5
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC Name(2S)-1-[(2S)-2-[(3-cyclopropyl-1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCOC(=O)C(CC1CC1)N[C@@H](C)C(=O)N1C2CCCCC2C[C@H]1C(=O)O
InChIInChI=1S/C20H32N2O5/c1-3-27-20(26)15(10-13-8-9-13)21-12(2)18(23)22-16-7-5-4-6-14(16)11-17(22)19(24)25/h12-17,21H,3-11H2,1-2H3,(H,24,25)/t12-,14?,15?,16?,17-/m0/s1
InChIKeyUUOYJXBHIFHDCK-MMRXQZHGSA-N
XLogP1.94
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S)-2-[(3-cyclopropyl-1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2R,3aS,7aS)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11946759
(2R,3aS,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 76962612
(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 76966330
(2S,3aS,7aS)-1-[2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(Z)-but-2-enedioic acid
CID 174650662
(2S,3aR,7aR)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67884900
(2S,3aS,7aS)-1-[2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;butan-2-amine
CID 174596026
(2S)-1-[(2S)-2-[[(2S)-6-amino-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13326448
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxotetradecan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 57133643
(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(1S)-1-carboxypentyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxohexan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 161182035
(2S,3aR,7aR)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67884906
1-[(2S)-2-[(1-ethoxy-1-oxo-3-phenylmethoxypropan-2-yl)amino]propanoyl]-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid
CID 67789103
(2S)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 155075129

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(3-cyclopropyl-1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(3-cyclopropyl-1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 70468993) is (2S)-1-[(2S)-2-[(3-cyclopropyl-1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(3-cyclopropyl-1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(3-cyclopropyl-1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCOC(=O)C(CC1CC1)N[C@@H](C)C(=O)N1C2CCCCC2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[(3-cyclopropyl-1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is UUOYJXBHIFHDCK-MMRXQZHGSA-N. The full InChI is InChI=1S/C20H32N2O5/c1-3-27-20(26)15(10-13-8-9-13)21-12(2)18(23)22-16-7-5-4-6-14(16)11-17(22)19(24)25/h12-17,21H,3-11H2,1-2H3,(H,24,25)/t12-,14?,15?,16?,17-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(3-cyclopropyl-1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S)-1-[(2S)-2-[(3-cyclopropyl-1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 380.49 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(3-cyclopropyl-1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 70468993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).