(2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid

C19H35N3O5 — CID 70054474

IUPAC(2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C(CCCCCCCN)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H35N3O5/c1-3-27-19(26)15(10-7-5-4-6-8-12-20)21-14(2)17(23)22-13-9-11-16(22)18(24)25/h14-16,21H,3-13,20H2,1-2H3,(H,24,25)/t14-,15?,16-/m0/s1
InChIKeyDKFYGYIZYQAIKL-AQOJYXMDSA-N
MW385.51 g/mol
LogP1.27
Rot. Bonds13

About (2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70054474) has the molecular formula C19H35N3O5 and a molecular weight of 385.51 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID70054474
Molecular FormulaC19H35N3O5
Molecular Weight385.51 g/mol
Exact Mass385.26
IUPAC Name(2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)C(CCCCCCCN)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H35N3O5/c1-3-27-19(26)15(10-7-5-4-6-8-12-20)21-14(2)17(23)22-13-9-11-16(22)18(24)25/h14-16,21H,3-13,20H2,1-2H3,(H,24,25)/t14-,15?,16-/m0/s1
InChIKeyDKFYGYIZYQAIKL-AQOJYXMDSA-N
XLogP1.27
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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(2S)-1-[2-[[(2R)-1-ethoxy-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
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(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 70054474) is (2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid is CCOC(=O)C(CCCCCCCN)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DKFYGYIZYQAIKL-AQOJYXMDSA-N. The full InChI is InChI=1S/C19H35N3O5/c1-3-27-19(26)15(10-7-5-4-6-8-12-20)21-14(2)17(23)22-13-9-11-16(22)18(24)25/h14-16,21H,3-13,20H2,1-2H3,(H,24,25)/t14-,15?,16-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 385.51 g/mol, XLogP of 1.27, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(9-amino-1-ethoxy-1-oxononan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70054474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).