(3aS,4R,6aR)-1-[(2S)-2-aminopropanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid

C14H26BN3O5 — CID 174156552

IUPAC(3aS,4R,6aR)-1-[(2S)-2-aminopropanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid
SMILESC[C@H](N)C(=O)N1CC[C@H]2[C@@H]1CN[C@@]2(CCCCB(O)O)C(=O)O
InChIInChI=1S/C14H26BN3O5/c1-9(16)12(19)18-7-4-10-11(18)8-17-14(10,13(20)21)5-2-3-6-15(22)23/h9-11,17,22-23H,2-8,16H2,1H3,(H,20,21)/t9-,10-,11-,14+/m0/s1
InChIKeyRWPPPWSOJHILGK-AYGWYOGXSA-N
MW327.19 g/mol
LogP-1.38
Rot. Bonds7

About (3aS,4R,6aR)-1-[(2S)-2-aminopropanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid

(3aS,4R,6aR)-1-[(2S)-2-aminopropanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid (PubChem CID 174156552) has the molecular formula C14H26BN3O5 and a molecular weight of 327.19 g/mol. Its IUPAC name is (3aS,4R,6aR)-1-[(2S)-2-aminopropanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,6aR)-1-[(2S)-2-aminopropanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid
PubChem CID174156552
Molecular FormulaC14H26BN3O5
Molecular Weight327.19 g/mol
Exact Mass327.20
IUPAC Name(3aS,4R,6aR)-1-[(2S)-2-aminopropanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid
SMILESC[C@H](N)C(=O)N1CC[C@H]2[C@@H]1CN[C@@]2(CCCCB(O)O)C(=O)O
InChIInChI=1S/C14H26BN3O5/c1-9(16)12(19)18-7-4-10-11(18)8-17-14(10,13(20)21)5-2-3-6-15(22)23/h9-11,17,22-23H,2-8,16H2,1H3,(H,20,21)/t9-,10-,11-,14+/m0/s1
InChIKeyRWPPPWSOJHILGK-AYGWYOGXSA-N
XLogP-1.38
TPSA136.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-1-[(2S)-2-aminopropanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid?
The IUPAC name of (3aS,4R,6aR)-1-[(2S)-2-aminopropanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid (CID 174156552) is (3aS,4R,6aR)-1-[(2S)-2-aminopropanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid.
What is the SMILES notation for (3aS,4R,6aR)-1-[(2S)-2-aminopropanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid?
The canonical SMILES for (3aS,4R,6aR)-1-[(2S)-2-aminopropanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid is C[C@H](N)C(=O)N1CC[C@H]2[C@@H]1CN[C@@]2(CCCCB(O)O)C(=O)O.
What is the InChIKey of (3aS,4R,6aR)-1-[(2S)-2-aminopropanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid?
The InChIKey is RWPPPWSOJHILGK-AYGWYOGXSA-N. The full InChI is InChI=1S/C14H26BN3O5/c1-9(16)12(19)18-7-4-10-11(18)8-17-14(10,13(20)21)5-2-3-6-15(22)23/h9-11,17,22-23H,2-8,16H2,1H3,(H,20,21)/t9-,10-,11-,14+/m0/s1.
What are the key properties of (3aS,4R,6aR)-1-[(2S)-2-aminopropanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid?
(3aS,4R,6aR)-1-[(2S)-2-aminopropanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid has a molecular weight of 327.19 g/mol, XLogP of -1.38, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-1-[(2S)-2-aminopropanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid is sourced from PubChem (CID 174156552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).