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

C16H28BN3O8 — CID 174156613

IUPAC(3aS,4R,6aR)-1-(2-aminopropanoyloxymethoxycarbonyl)-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid
SMILESCC(N)C(=O)OCOC(=O)N1CC[C@H]2[C@@H]1CN[C@@]2(CCCCB(O)O)C(=O)O
InChIInChI=1S/C16H28BN3O8/c1-10(18)13(21)27-9-28-15(24)20-7-4-11-12(20)8-19-16(11,14(22)23)5-2-3-6-17(25)26/h10-12,19,25-26H,2-9,18H2,1H3,(H,22,23)/t10?,11-,12-,16+/m0/s1
InChIKeyZDTMNWZCCOFMFL-LICYYNRDSA-N
MW401.23 g/mol
LogP-1.27
Rot. Bonds9

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

(3aS,4R,6aR)-1-(2-aminopropanoyloxymethoxycarbonyl)-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid (PubChem CID 174156613) has the molecular formula C16H28BN3O8 and a molecular weight of 401.23 g/mol. Its IUPAC name is (3aS,4R,6aR)-1-(2-aminopropanoyloxymethoxycarbonyl)-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-(2-aminopropanoyloxymethoxycarbonyl)-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid
PubChem CID174156613
Molecular FormulaC16H28BN3O8
Molecular Weight401.23 g/mol
Exact Mass401.20
IUPAC Name(3aS,4R,6aR)-1-(2-aminopropanoyloxymethoxycarbonyl)-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid
SMILESCC(N)C(=O)OCOC(=O)N1CC[C@H]2[C@@H]1CN[C@@]2(CCCCB(O)O)C(=O)O
InChIInChI=1S/C16H28BN3O8/c1-10(18)13(21)27-9-28-15(24)20-7-4-11-12(20)8-19-16(11,14(22)23)5-2-3-6-17(25)26/h10-12,19,25-26H,2-9,18H2,1H3,(H,22,23)/t10?,11-,12-,16+/m0/s1
InChIKeyZDTMNWZCCOFMFL-LICYYNRDSA-N
XLogP-1.27
TPSA171.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.23
LogP ≤ 5-1.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(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
(3aS,4R,6aR)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid
CID 174156582
(2R,4R)-4-amino-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 151845994
4-[(3aS,4R,6aR)-4-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-4-yl]butylboronic acid
CID 170612288
(2R,4R)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 153335136
1-[[(2S)-2-aminopropanoyl]amino]-2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 175463747
(4S)-2-(4-boronobutyl)-4-methylpiperidine-2-carboxylic acid
CID 165064850
4-[(3aS,4R,6aR)-4-(piperidin-4-ylmethoxycarbonyl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-4-yl]butylboronic acid
CID 170612296
2-(4-boronobutyl)pyrrolidine-2-carboxylic acid
CID 66832567
(3R,4S)-3-amino-1-[(2R)-2-aminopropyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
CID 155545744
[(2S)-2-aminopropanoyl]oxymethyl 2-methylpropanoate
CID 155408739
(1R,3S,4R,5R)-4-(3-boronopropyl)-4-methyl-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 164618604

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-1-(2-aminopropanoyloxymethoxycarbonyl)-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-(2-aminopropanoyloxymethoxycarbonyl)-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid (CID 174156613) is (3aS,4R,6aR)-1-(2-aminopropanoyloxymethoxycarbonyl)-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-(2-aminopropanoyloxymethoxycarbonyl)-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-(2-aminopropanoyloxymethoxycarbonyl)-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid is CC(N)C(=O)OCOC(=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-(2-aminopropanoyloxymethoxycarbonyl)-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid?
The InChIKey is ZDTMNWZCCOFMFL-LICYYNRDSA-N. The full InChI is InChI=1S/C16H28BN3O8/c1-10(18)13(21)27-9-28-15(24)20-7-4-11-12(20)8-19-16(11,14(22)23)5-2-3-6-17(25)26/h10-12,19,25-26H,2-9,18H2,1H3,(H,22,23)/t10?,11-,12-,16+/m0/s1.
What are the key properties of (3aS,4R,6aR)-1-(2-aminopropanoyloxymethoxycarbonyl)-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid?
(3aS,4R,6aR)-1-(2-aminopropanoyloxymethoxycarbonyl)-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid has a molecular weight of 401.23 g/mol, XLogP of -1.27, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-1-(2-aminopropanoyloxymethoxycarbonyl)-4-(4-boronobutyl)-2,3,3a,5,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4-carboxylic acid is sourced from PubChem (CID 174156613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).