(1S,2S,4S)-1-amino-4-[(benzylamino)methyl]-2-(3-boronopropyl)cyclopentane-1-carboxylic acid

C17H27BN2O4 — CID 71760913

IUPAC(1S,2S,4S)-1-amino-4-[(benzylamino)methyl]-2-(3-boronopropyl)cyclopentane-1-carboxylic acid
SMILESN[C@@]1(C(=O)O)C[C@@H](CNCc2ccccc2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C17H27BN2O4/c19-17(16(21)22)10-14(9-15(17)7-4-8-18(23)24)12-20-11-13-5-2-1-3-6-13/h1-3,5-6,14-15,20,23-24H,4,7-12,19H2,(H,21,22)/t14-,15-,17-/m0/s1
InChIKeyGYSUMGQBGHGBAK-ZOBUZTSGSA-N
MW334.22 g/mol
LogP0.84
Rot. Bonds9

About (1S,2S,4S)-1-amino-4-[(benzylamino)methyl]-2-(3-boronopropyl)cyclopentane-1-carboxylic acid

(1S,2S,4S)-1-amino-4-[(benzylamino)methyl]-2-(3-boronopropyl)cyclopentane-1-carboxylic acid (PubChem CID 71760913) has the molecular formula C17H27BN2O4 and a molecular weight of 334.22 g/mol. Its IUPAC name is (1S,2S,4S)-1-amino-4-[(benzylamino)methyl]-2-(3-boronopropyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S)-1-amino-4-[(benzylamino)methyl]-2-(3-boronopropyl)cyclopentane-1-carboxylic acid
PubChem CID71760913
Molecular FormulaC17H27BN2O4
Molecular Weight334.22 g/mol
Exact Mass334.21
IUPAC Name(1S,2S,4S)-1-amino-4-[(benzylamino)methyl]-2-(3-boronopropyl)cyclopentane-1-carboxylic acid
SMILESN[C@@]1(C(=O)O)C[C@@H](CNCc2ccccc2)C[C@@H]1CCCB(O)O
InChIInChI=1S/C17H27BN2O4/c19-17(16(21)22)10-14(9-15(17)7-4-8-18(23)24)12-20-11-13-5-2-1-3-6-13/h1-3,5-6,14-15,20,23-24H,4,7-12,19H2,(H,21,22)/t14-,15-,17-/m0/s1
InChIKeyGYSUMGQBGHGBAK-ZOBUZTSGSA-N
XLogP0.84
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-1-amino-4-[(benzylamino)methyl]-2-(3-boronopropyl)cyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,4S)-1-amino-4-[(benzylamino)methyl]-2-(3-boronopropyl)cyclopentane-1-carboxylic acid (CID 71760913) is (1S,2S,4S)-1-amino-4-[(benzylamino)methyl]-2-(3-boronopropyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,4S)-1-amino-4-[(benzylamino)methyl]-2-(3-boronopropyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,4S)-1-amino-4-[(benzylamino)methyl]-2-(3-boronopropyl)cyclopentane-1-carboxylic acid is N[C@@]1(C(=O)O)C[C@@H](CNCc2ccccc2)C[C@@H]1CCCB(O)O.
What is the InChIKey of (1S,2S,4S)-1-amino-4-[(benzylamino)methyl]-2-(3-boronopropyl)cyclopentane-1-carboxylic acid?
The InChIKey is GYSUMGQBGHGBAK-ZOBUZTSGSA-N. The full InChI is InChI=1S/C17H27BN2O4/c19-17(16(21)22)10-14(9-15(17)7-4-8-18(23)24)12-20-11-13-5-2-1-3-6-13/h1-3,5-6,14-15,20,23-24H,4,7-12,19H2,(H,21,22)/t14-,15-,17-/m0/s1.
What are the key properties of (1S,2S,4S)-1-amino-4-[(benzylamino)methyl]-2-(3-boronopropyl)cyclopentane-1-carboxylic acid?
(1S,2S,4S)-1-amino-4-[(benzylamino)methyl]-2-(3-boronopropyl)cyclopentane-1-carboxylic acid has a molecular weight of 334.22 g/mol, XLogP of 0.84, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-1-amino-4-[(benzylamino)methyl]-2-(3-boronopropyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 71760913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).