(2S)-1-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-methylcarbamoyl]pyrrolidine-2-carboxylic acid

C19H27N3O5 — CID 14537401

IUPAC(2S)-1-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)NN(C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H27N3O5/c1-3-27-18(25)15(12-11-14-8-5-4-6-9-14)20-21(2)19(26)22-13-7-10-16(22)17(23)24/h4-6,8-9,15-16,20H,3,7,10-13H2,1-2H3,(H,23,24)/t15-,16-/m0/s1
InChIKeyCUKPBFBSMOVFGY-HOTGVXAUSA-N
MW377.44 g/mol
LogP1.66
Rot. Bonds8

About (2S)-1-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-methylcarbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-methylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 14537401) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is (2S)-1-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-methylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-methylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID14537401
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name(2S)-1-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)NN(C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H27N3O5/c1-3-27-18(25)15(12-11-14-8-5-4-6-9-14)20-21(2)19(26)22-13-7-10-16(22)17(23)24/h4-6,8-9,15-16,20H,3,7,10-13H2,1-2H3,(H,23,24)/t15-,16-/m0/s1
InChIKeyCUKPBFBSMOVFGY-HOTGVXAUSA-N
XLogP1.66
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-1-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-methylcarbamoyl]pyrrolidine-2-carboxylic acid with MolForge

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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
(2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 58153722
tert-butyl 1-[methyl-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]carbamoyl]pyrrolidine-2-carboxylate
CID 57046536
(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
(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
(E)-2-[(2R)-2-carboxypyrrolidin-1-yl]-3-[(2R)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]but-2-enedioic acid
CID 70045946
1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 13389797
(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
7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
CID 2751
(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrochloride
CID 70393319
(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-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-methylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 14537401) is (2S)-1-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-methylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-methylcarbamoyl]pyrrolidine-2-carboxylic acid is CCOC(=O)[C@H](CCc1ccccc1)NN(C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CUKPBFBSMOVFGY-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-3-27-18(25)15(12-11-14-8-5-4-6-9-14)20-21(2)19(26)22-13-7-10-16(22)17(23)24/h4-6,8-9,15-16,20H,3,7,10-13H2,1-2H3,(H,23,24)/t15-,16-/m0/s1.
What are the key properties of (2S)-1-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-methylcarbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-methylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 377.44 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-methylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14537401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).