(2S)-1-[(2S)-2-[[(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C17H27N3O7 — CID 70491895

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H27N3O7/c1-4-27-14(22)8-7-13(21)18-10(2)15(23)19-11(3)16(24)20-9-5-6-12(20)17(25)26/h10-12H,4-9H2,1-3H3,(H,18,21)(H,19,23)(H,25,26)/t10-,11-,12-/m0/s1
InChIKeyVHSOHGXVRRDDQF-SRVKXCTJSA-N
MW385.42 g/mol
LogP-0.59
Rot. Bonds9

About (2S)-1-[(2S)-2-[[(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70491895) has the molecular formula C17H27N3O7 and a molecular weight of 385.42 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID70491895
Molecular FormulaC17H27N3O7
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H27N3O7/c1-4-27-14(22)8-7-13(21)18-10(2)15(23)19-11(3)16(24)20-9-5-6-12(20)17(25)26/h10-12H,4-9H2,1-3H3,(H,18,21)(H,19,23)(H,25,26)/t10-,11-,12-/m0/s1
InChIKeyVHSOHGXVRRDDQF-SRVKXCTJSA-N
XLogP-0.59
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 73348565
(2S)-1-[(2S)-2-[(1-ethoxy-1-oxopropan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70042341
ethyl 1-(2-acetamidopropanoyl)pyrrolidine-2-carboxylate
CID 55006105
1-[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18484941
(2S)-1-(2-amino-5-ethoxy-5-oxopentanoyl)pyrrolidine-2-carboxylic acid
CID 70548468
methyl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 46861868
methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 71476528
methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 5487372
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 134826636
ethyl N-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-N-methylcarbamate
CID 54346309
(2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 54268836
1-[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18485056

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 70491895) is (2S)-1-[(2S)-2-[[(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CCOC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VHSOHGXVRRDDQF-SRVKXCTJSA-N. The full InChI is InChI=1S/C17H27N3O7/c1-4-27-14(22)8-7-13(21)18-10(2)15(23)19-11(3)16(24)20-9-5-6-12(20)17(25)26/h10-12H,4-9H2,1-3H3,(H,18,21)(H,19,23)(H,25,26)/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 385.42 g/mol, XLogP of -0.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70491895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).