1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

C14H27BN2O5 — CID 147009421

IUPAC1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C[C@H](N)C(=O)N1CC(CCCB(O)O)C(C(=O)O)C1
InChIInChI=1S/C14H27BN2O5/c1-9(2)6-12(16)13(18)17-7-10(4-3-5-15(21)22)11(8-17)14(19)20/h9-12,21-22H,3-8,16H2,1-2H3,(H,19,20)/t10?,11?,12-/m0/s1
InChIKeyATOWUWCHLZTSEZ-MCIGGMRASA-N
MW314.19 g/mol
LogP-0.23
Rot. Bonds8

About 1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 147009421) has the molecular formula C14H27BN2O5 and a molecular weight of 314.19 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID147009421
Molecular FormulaC14H27BN2O5
Molecular Weight314.19 g/mol
Exact Mass314.20
IUPAC Name1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C[C@H](N)C(=O)N1CC(CCCB(O)O)C(C(=O)O)C1
InChIInChI=1S/C14H27BN2O5/c1-9(2)6-12(16)13(18)17-7-10(4-3-5-15(21)22)11(8-17)14(19)20/h9-12,21-22H,3-8,16H2,1-2H3,(H,19,20)/t10?,11?,12-/m0/s1
InChIKeyATOWUWCHLZTSEZ-MCIGGMRASA-N
XLogP-0.23
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 147009421) is 1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is CC(C)C[C@H](N)C(=O)N1CC(CCCB(O)O)C(C(=O)O)C1.
What is the InChIKey of 1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ATOWUWCHLZTSEZ-MCIGGMRASA-N. The full InChI is InChI=1S/C14H27BN2O5/c1-9(2)6-12(16)13(18)17-7-10(4-3-5-15(21)22)11(8-17)14(19)20/h9-12,21-22H,3-8,16H2,1-2H3,(H,19,20)/t10?,11?,12-/m0/s1.
What are the key properties of 1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?
1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 314.19 g/mol, XLogP of -0.23, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-4-methylpentanoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 147009421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).