(2S)-1-[(2S)-2-[[1-ethoxy-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C22H29N3O5 — CID 12718471

IUPAC(2S)-1-[(2S)-2-[[1-ethoxy-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C(CCc1c[nH]c2ccccc12)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C22H29N3O5/c1-3-30-22(29)18(11-10-15-13-23-17-8-5-4-7-16(15)17)24-14(2)20(26)25-12-6-9-19(25)21(27)28/h4-5,7-8,13-14,18-19,23-24H,3,6,9-12H2,1-2H3,(H,27,28)/t14-,18?,19-/m0/s1
InChIKeyXOTYFNUOYQCFOR-CJESRSHOSA-N
MW415.49 g/mol
LogP2.09
Rot. Bonds9

About (2S)-1-[(2S)-2-[[1-ethoxy-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[1-ethoxy-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 12718471) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[1-ethoxy-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[1-ethoxy-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID12718471
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name(2S)-1-[(2S)-2-[[1-ethoxy-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C(CCc1c[nH]c2ccccc12)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C22H29N3O5/c1-3-30-22(29)18(11-10-15-13-23-17-8-5-4-7-16(15)17)24-14(2)20(26)25-12-6-9-19(25)21(27)28/h4-5,7-8,13-14,18-19,23-24H,3,6,9-12H2,1-2H3,(H,27,28)/t14-,18?,19-/m0/s1
InChIKeyXOTYFNUOYQCFOR-CJESRSHOSA-N
XLogP2.09
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
(Z)-but-2-enedioic acid;bis((2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid)
CID 66649424
(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 5388961
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid;piperazine-2,3-dione
CID 70097361
(6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid
CID 67852387
(2S)-1-[(2S)-2-[(1-ethoxy-5-methyl-1-oxohexan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22822670
(2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70054474
(2R)-1-[(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 22841562
4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 18720456
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 19944857
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242
(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-(2-phenylethoxy)butan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175673964

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[1-ethoxy-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[1-ethoxy-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 12718471) is (2S)-1-[(2S)-2-[[1-ethoxy-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[1-ethoxy-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[1-ethoxy-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CCOC(=O)C(CCc1c[nH]c2ccccc12)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[1-ethoxy-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XOTYFNUOYQCFOR-CJESRSHOSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-3-30-22(29)18(11-10-15-13-23-17-8-5-4-7-16(15)17)24-14(2)20(26)25-12-6-9-19(25)21(27)28/h4-5,7-8,13-14,18-19,23-24H,3,6,9-12H2,1-2H3,(H,27,28)/t14-,18?,19-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[1-ethoxy-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[1-ethoxy-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[1-ethoxy-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 12718471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).